1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione

C16H18N4O2 — CID 101399407

IUPAC1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C16H18N4O2/c1-3-8-19-14-13(17-10-18-14)15(21)20(16(19)22)9-12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyTVKRZUSAJMJYHF-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.65
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione

1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione (PubChem CID 101399407) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
PubChem CID101399407
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C16H18N4O2/c1-3-8-19-14-13(17-10-18-14)15(21)20(16(19)22)9-12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyTVKRZUSAJMJYHF-UHFFFAOYSA-N
XLogP1.65
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione
CID 59980723
1-(2-propoxyethyl)-3-propyl-7H-purine-2,6-dione
CID 15390822
1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 129249905
1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
CID 138319616
3-propyl-2-sulfanylidene-7H-purin-6-one
CID 11063703
1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione
CID 2823236
3-(3,4-dimethoxyphenyl)-1-propyl-7H-purine-2,6-dione
CID 139675431
1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
CID 145498523
1-butyl-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 41240386
3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
CID 141113475
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione (CID 101399407) is 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione?
The InChIKey is TVKRZUSAJMJYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-8-19-14-13(17-10-18-14)15(21)20(16(19)22)9-12-6-4-11(2)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione?
1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 298.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 101399407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).