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

C18H23N5O2 — CID 18593301

IUPAC3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
SMILESCCCNc1nc2c(c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H23N5O2/c1-5-10-19-17-20-15-14(21(17)3)16(24)23(18(25)22(15)4)11-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,19,20)
InChIKeyHDSSTCVHGQJQHX-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.61
Rot. Bonds5

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

3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione (PubChem CID 18593301) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
PubChem CID18593301
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
SMILESCCCNc1nc2c(c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H23N5O2/c1-5-10-19-17-20-15-14(21(17)3)16(24)23(18(25)22(15)4)11-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,19,20)
InChIKeyHDSSTCVHGQJQHX-UHFFFAOYSA-N
XLogP1.61
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
CID 3839447
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide
CID 27370851
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
CID 129249568
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732
8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 6081480
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione (CID 18593301) is 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione is CCCNc1nc2c(c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)n1C.
What is the InChIKey of 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione?
The InChIKey is HDSSTCVHGQJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-5-10-19-17-20-15-14(21(17)3)16(24)23(18(25)22(15)4)11-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,19,20).
What are the key properties of 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione?
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione has a molecular weight of 341.42 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione is sourced from PubChem (CID 18593301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).