2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one

C13H15ClN4O2 — CID 146275494

IUPAC2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one
SMILESCn1c(=O)n(C2(C)CCC(=O)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C13H15ClN4O2/c1-13(5-3-8(19)4-6-13)18-10-9(17(2)12(18)20)7-15-11(14)16-10/h7H,3-6H2,1-2H3
InChIKeyOBVGNXYXEZVIRU-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.64
Rot. Bonds1

About 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one

2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one (PubChem CID 146275494) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one
PubChem CID146275494
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one
SMILESCn1c(=O)n(C2(C)CCC(=O)CC2)c2nc(Cl)ncc21
InChIInChI=1S/C13H15ClN4O2/c1-13(5-3-8(19)4-6-13)18-10-9(17(2)12(18)20)7-15-11(14)16-10/h7H,3-6H2,1-2H3
InChIKeyOBVGNXYXEZVIRU-UHFFFAOYSA-N
XLogP1.64
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-9-[4-(2-methoxyethyl)oxan-4-yl]-7-methylpurin-8-one
CID 162717769
2-chloro-7-methyl-9-[(3-methyl-2-oxoazetidin-3-yl)methyl]purin-8-one
CID 175142908
2-chloro-7-methyl-9-(pyrrolidine-1-carbonyl)purin-8-one
CID 88581581
2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
CID 164544813
2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
CID 175688499
2-chloro-7-methyl-9H-purin-8-one
CID 88548661
2-chloro-7-[(4-fluorophenyl)methyl]-9-methylpurin-8-one
CID 172635974
6-chloro-3-methyl-1-(4-oxocyclohexyl)imidazo[4,5-c]pyridin-2-one
CID 167506034
5-chloro-1-methylpyrazolo[4,3-d]pyrimidine
CID 71743115
2-chloro-7-methoxy-5-methylpyrido[3,2-d]pyrimidin-6-one
CID 87614731
2'-chloro-1-hydroxy-1,5'-dimethylspiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362927

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one?
The IUPAC name of 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one (CID 146275494) is 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one is Cn1c(=O)n(C2(C)CCC(=O)CC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one?
The InChIKey is OBVGNXYXEZVIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-13(5-3-8(19)4-6-13)18-10-9(17(2)12(18)20)7-15-11(14)16-10/h7H,3-6H2,1-2H3.
What are the key properties of 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one?
2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one has a molecular weight of 294.74 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one is sourced from PubChem (CID 146275494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).