7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C14H13ClN4O2 — CID 706880

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C14H13ClN4O2/c1-17-12-11(13(20)18(2)14(17)21)19(8-16-12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyOWGPGVCFGYYWGB-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.14
Rot. Bonds2

About 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 706880) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID706880
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C14H13ClN4O2/c1-17-12-11(13(20)18(2)14(17)21)19(8-16-12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyOWGPGVCFGYYWGB-UHFFFAOYSA-N
XLogP1.14
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110175132
[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]azanium chloride
CID 110175131
7-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 17437890
7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 47110926
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione
CID 167133205
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 706880) is 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OWGPGVCFGYYWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-17-12-11(13(20)18(2)14(17)21)19(8-16-12)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 304.74 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 706880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).