Name: Name:2-Methylsulfanyl-6,7-Dihydro-9H-Pyrimido[5,4-E][1,4]Diazepine-5,8-Dicarboxylic Acid Di-Tert-Butyl Ester
Brand: Angene
SKU: AG00HI2L
Rating: 90 (10 reviews)

2-Methylsulfanyl-6,7-Dihydro-9H-Pyrimido[5,4-E][1,4]Diazepine-5,8-Dicarboxylic Acid Di-Tert-Butyl Ester

CAS No.:

1251017-28-3

Catalog Number:

AG00HI2L

Molecular Formula:

C18H28N4O4S

Molecular Weight:

396.5043

Catalog Number:

AG00HI2L

Chemical Name:

2-Methylsulfanyl-6,7-Dihydro-9H-Pyrimido[5,4-E][1,4]Diazepine-5,8-Dicarboxylic Acid Di-Tert-Butyl Ester

CAS Number:

1251017-28-3

Molecular Formula:

C18H28N4O4S

Molecular Weight:

396.5043

MDL Number:

MFCD17016917

IUPAC Name:

ditert-butyl 2-methylsulfanyl-7,9-dihydro-6H-pyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate

InChI:

InChI=1S/C18H28N4O4S/c1-17(2,3)25-15(23)21-8-9-22(16(24)26-18(4,5)6)13-10-19-14(27-7)20-12(13)11-21/h10H,8-9,11H2,1-7H3

InChI Key:

ULRWCNCHUAYSGB-UHFFFAOYSA-N

SMILES:

CSc1ncc2c(n1)CN(CCN2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

Complexity:

547

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

396.183g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

396.506g/mol

Monoisotopic Mass:

396.183g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

110A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3