8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one

C12H9BrN4OS — CID 67156595

IUPAC8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCSc1ncc2c(n1)Nc1ccc(Br)cc1NC2=O
InChIInChI=1S/C12H9BrN4OS/c1-19-12-14-5-7-10(17-12)15-8-3-2-6(13)4-9(8)16-11(7)18/h2-5H,1H3,(H,16,18)(H,14,15,17)
InChIKeyBISBOPMBMYLKBZ-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.27
Rot. Bonds1

About 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one

8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (PubChem CID 67156595) has the molecular formula C12H9BrN4OS and a molecular weight of 337.20 g/mol. Its IUPAC name is 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
PubChem CID67156595
Molecular FormulaC12H9BrN4OS
Molecular Weight337.20 g/mol
Exact Mass335.97
IUPAC Name8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCSc1ncc2c(n1)Nc1ccc(Br)cc1NC2=O
InChIInChI=1S/C12H9BrN4OS/c1-19-12-14-5-7-10(17-12)15-8-3-2-6(13)4-9(8)16-11(7)18/h2-5H,1H3,(H,16,18)(H,14,15,17)
InChIKeyBISBOPMBMYLKBZ-UHFFFAOYSA-N
XLogP3.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-8-methyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 132504478
2-amino-9-methyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 132504480
9-bromo-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
CID 22156739
6-(4-bromo-2-chlorophenyl)-7-chloro-2-methylsulfanylpyrido[2,3-d]pyrimidine
CID 169075113
(7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 52525343
9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one
CID 70367563
8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503185
5-bromo-1H-indole-2,3-dione;methane
CID 175094676
2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 59868119
8-methyl-2-[(1-methylpiperidin-4-yl)-propan-2-ylamino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 59868125
8-(methyliminomethyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
CID 143503664
5-bromo-3-isoquinolin-4-ylimino-1H-indol-2-one
CID 166085831

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The IUPAC name of 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (CID 67156595) is 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.
What is the SMILES notation for 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The canonical SMILES for 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is CSc1ncc2c(n1)Nc1ccc(Br)cc1NC2=O.
What is the InChIKey of 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The InChIKey is BISBOPMBMYLKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4OS/c1-19-12-14-5-7-10(17-12)15-8-3-2-6(13)4-9(8)16-11(7)18/h2-5H,1H3,(H,16,18)(H,14,15,17).
What are the key properties of 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one has a molecular weight of 337.20 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-methylsulfanyl-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is sourced from PubChem (CID 67156595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).