1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one

C17H19ClN4O — CID 69080388

IUPAC1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
SMILESCC(C)CCc1nc2c(ncn2C)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O/c1-11(2)4-9-14-20-16-15(19-10-21(16)3)17(23)22(14)13-7-5-12(18)6-8-13/h5-8,10-11H,4,9H2,1-3H3
InChIKeyYETIFXBLLDTOOA-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.36
Rot. Bonds4

About 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one

1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one (PubChem CID 69080388) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
PubChem CID69080388
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
SMILESCC(C)CCc1nc2c(ncn2C)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O/c1-11(2)4-9-14-20-16-15(19-10-21(16)3)17(23)22(14)13-7-5-12(18)6-8-13/h5-8,10-11H,4,9H2,1-3H3
InChIKeyYETIFXBLLDTOOA-UHFFFAOYSA-N
XLogP3.36
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Arofylline
CID 166553
Kmup 1
CID 10453764
(1-Benzyl-1h-Imidazol-4-Yl)[4-(2-Chlorophenyl)piperazin-1-Yl]methanone
CID 74983356
2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
CID 135489188
2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one
CID 135497108
2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one
CID 135497121
2-anilino-9-[4-(diallylamino)butyl]-1H-purin-6-one
CID 135499906
7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724635
8-[4-(3-Chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 663089
7-(4-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 706880
3-(2,4-Dichloro-phenyl)-8-ethyl-7-(1-ethyl-propyl)-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 9800812
3-(2,4-Dichloro-phenyl)-7-dicyclopropylmethyl-8-ethyl-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10112776

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one (CID 69080388) is 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one is CC(C)CCc1nc2c(ncn2C)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one?
The InChIKey is YETIFXBLLDTOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-11(2)4-9-14-20-16-15(19-10-21(16)3)17(23)22(14)13-7-5-12(18)6-8-13/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one?
1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one has a molecular weight of 330.82 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one is sourced from PubChem (CID 69080388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).