1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione

C20H27N5O2 — CID 4979732

IUPAC1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(NCCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H27N5O2/c1-13(2)10-11-21-19-22-17-16(18(26)24(5)20(27)23(17)4)25(19)12-15-8-6-14(3)7-9-15/h6-9,13H,10-12H2,1-5H3,(H,21,22)
InChIKeyJCJHIKZSMOOSDS-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.25
Rot. Bonds6

About 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione

1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 4979732) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID4979732
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(NCCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H27N5O2/c1-13(2)10-11-21-19-22-17-16(18(26)24(5)20(27)23(17)4)25(19)12-15-8-6-14(3)7-9-15/h6-9,13H,10-12H2,1-5H3,(H,21,22)
InChIKeyJCJHIKZSMOOSDS-UHFFFAOYSA-N
XLogP2.25
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione with MolForge

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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 980713
8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874749
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 4979732) is 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(NCCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is JCJHIKZSMOOSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-13(2)10-11-21-19-22-17-16(18(26)24(5)20(27)23(17)4)25(19)12-15-8-6-14(3)7-9-15/h6-9,13H,10-12H2,1-5H3,(H,21,22).
What are the key properties of 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione?
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 369.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 4979732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).