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

C14H13ClN4O2 — CID 69303852

IUPAC3-(4-chlorophenyl)-9-propylpurine-2,6-dione
SMILESCCCn1cnc2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C14H13ClN4O2/c1-2-7-18-8-16-11-12(20)17-14(21)19(13(11)18)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,17,20,21)
InChIKeyNBOBKZNNTBNXQV-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.94
Rot. Bonds3

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

3-(4-chlorophenyl)-9-propylpurine-2,6-dione (PubChem CID 69303852) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-propylpurine-2,6-dione
PubChem CID69303852
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name3-(4-chlorophenyl)-9-propylpurine-2,6-dione
SMILESCCCn1cnc2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C14H13ClN4O2/c1-2-7-18-8-16-11-12(20)17-14(21)19(13(11)18)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,17,20,21)
InChIKeyNBOBKZNNTBNXQV-UHFFFAOYSA-N
XLogP1.94
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-9-methyl-1-propylpurine-2,6-dione
CID 59525186
1-(4-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598250
3,9-diphenylpurine-2,6-dione
CID 142636017
2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
CID 67240540
9-benzyl-3-ethylpurine-2,6-dione
CID 174396588
2-[(4-chloro-2-fluorophenyl)methyl]-9-ethyl-3-(4-fluorophenyl)purin-6-one
CID 69183049
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
CID 11329097
4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione
CID 5305598
1-(4-chlorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 12760281
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
6-amino-5-bromo-1-(4-chlorophenyl)pyrimidine-2,4-dione
CID 17333774
2-(4-chlorophenyl)-4-propyl-8λ3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-diene-3,5-dione
CID 142079552

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-propylpurine-2,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-9-propylpurine-2,6-dione (CID 69303852) is 3-(4-chlorophenyl)-9-propylpurine-2,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-9-propylpurine-2,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-9-propylpurine-2,6-dione is CCCn1cnc2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 3-(4-chlorophenyl)-9-propylpurine-2,6-dione?
The InChIKey is NBOBKZNNTBNXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-2-7-18-8-16-11-12(20)17-14(21)19(13(11)18)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,17,20,21).
What are the key properties of 3-(4-chlorophenyl)-9-propylpurine-2,6-dione?
3-(4-chlorophenyl)-9-propylpurine-2,6-dione has a molecular weight of 304.74 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-propylpurine-2,6-dione is sourced from PubChem (CID 69303852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).