2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

C13H15ClN4O2 — CID 86617565

IUPAC2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)CCN(C2CCCC2=O)c2nc(Cl)ncc21
InChIInChI=1S/C13H15ClN4O2/c1-17-9-7-15-13(14)16-12(9)18(6-5-11(17)20)8-3-2-4-10(8)19/h7-8H,2-6H2,1H3
InChIKeyZLFCZUWZNVETQI-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.42
Rot. Bonds1

About 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 86617565) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID86617565
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)CCN(C2CCCC2=O)c2nc(Cl)ncc21
InChIInChI=1S/C13H15ClN4O2/c1-17-9-7-15-13(14)16-12(9)18(6-5-11(17)20)8-3-2-4-10(8)19/h7-8H,2-6H2,1H3
InChIKeyZLFCZUWZNVETQI-UHFFFAOYSA-N
XLogP1.42
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (CID 86617565) is 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)CCN(C2CCCC2=O)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is ZLFCZUWZNVETQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-17-9-7-15-13(14)16-12(9)18(6-5-11(17)20)8-3-2-4-10(8)19/h7-8H,2-6H2,1H3.
What are the key properties of 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 294.74 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 86617565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).