2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

C12H9ClN4O — CID 131842106

IUPAC2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2Nc2nc(Cl)ncc21
InChIInChI=1S/C12H9ClN4O/c1-17-9-6-14-12(13)16-10(9)15-8-5-3-2-4-7(8)11(17)18/h2-6H,1H3,(H,14,15,16)
InChIKeyPVOLGKLUQSQSLL-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.46
Rot. Bonds

About 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 131842106) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID131842106
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2Nc2nc(Cl)ncc21
InChIInChI=1S/C12H9ClN4O/c1-17-9-6-14-12(13)16-10(9)15-8-5-3-2-4-7(8)11(17)18/h2-6H,1H3,(H,14,15,16)
InChIKeyPVOLGKLUQSQSLL-UHFFFAOYSA-N
XLogP2.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 131842106) is 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2Nc2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is PVOLGKLUQSQSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-17-9-6-14-12(13)16-10(9)15-8-5-3-2-4-7(8)11(17)18/h2-6H,1H3,(H,14,15,16).
What are the key properties of 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 260.68 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-11H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 131842106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).