3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione

C15H15ClN4O2 — CID 59525186

IUPAC3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2ncn(C)c2n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C15H15ClN4O2/c1-3-8-19-14(21)12-13(18(2)9-17-12)20(15(19)22)11-6-4-10(16)5-7-11/h4-7,9H,3,8H2,1-2H3
InChIKeyKXXLBPULTRMYFS-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.95
Rot. Bonds3

About 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione

3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione (PubChem CID 59525186) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione
PubChem CID59525186
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2ncn(C)c2n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C15H15ClN4O2/c1-3-8-19-14(21)12-13(18(2)9-17-12)20(15(19)22)11-6-4-10(16)5-7-11/h4-7,9H,3,8H2,1-2H3
InChIKeyKXXLBPULTRMYFS-UHFFFAOYSA-N
XLogP1.95
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Arofylline
CID 166553
Kmup 1
CID 10453764
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-phenyl-
CID 1939378
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
Dimabefylline
CID 71646
Pyrimido(2,1-f)purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-1,3-dimethyl-9-(4-(4-phenyl-1-piperazinyl)butyl)-
CID 3073449
Pyrimido(2,1-f)purine-2,4,8(1H,3H,9H)-trione, 1,3-dimethyl-9-(3-(4-phenyl-1-piperazinyl)propyl)-
CID 3074872
7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 986261
8-bromo-7-(4-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 1108925
3-[(4-Chlorophenyl)methyl]-7-Ethyl-Purine-2,6-Dione
CID 112499930
7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724635
1-(2,4-Dichloro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
CID 681798

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione (CID 59525186) is 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione is CCCn1c(=O)c2ncn(C)c2n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione?
The InChIKey is KXXLBPULTRMYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c1-3-8-19-14(21)12-13(18(2)9-17-12)20(15(19)22)11-6-4-10(16)5-7-11/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione?
3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione has a molecular weight of 318.76 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione is sourced from PubChem (CID 59525186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).