2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

C14H19ClN4O — CID 58154012

IUPAC2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCC1(C)CN(C2CCCC2)c2nc(Cl)ncc2NC1=O
InChIInChI=1S/C14H19ClN4O/c1-14(2)8-19(9-5-3-4-6-9)11-10(17-12(14)20)7-16-13(15)18-11/h7,9H,3-6,8H2,1-2H3,(H,17,20)
InChIKeySKDJWBCTSQLYAZ-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.86
Rot. Bonds1

About 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one

2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 58154012) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID58154012
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCC1(C)CN(C2CCCC2)c2nc(Cl)ncc2NC1=O
InChIInChI=1S/C14H19ClN4O/c1-14(2)8-19(9-5-3-4-6-9)11-10(17-12(14)20)7-16-13(15)18-11/h7,9H,3-6,8H2,1-2H3,(H,17,20)
InChIKeySKDJWBCTSQLYAZ-UHFFFAOYSA-N
XLogP2.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one (CID 58154012) is 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is CC1(C)CN(C2CCCC2)c2nc(Cl)ncc2NC1=O.
What is the InChIKey of 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is SKDJWBCTSQLYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-14(2)8-19(9-5-3-4-6-9)11-10(17-12(14)20)7-16-13(15)18-11/h7,9H,3-6,8H2,1-2H3,(H,17,20).
What are the key properties of 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 294.79 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 58154012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).