9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C20H25N5O3 — CID 4891144

About 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4891144) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 4891144
• Molecular Formula: C20H25N5O3
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.20
• IUPAC Name: 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)c1
• InChI: InChI=1S/C20H25N5O3/c1-13-10-14(2)12-15(11-13)23-6-4-7-24-16-17(21-19(23)24)22(3)20(28)25(18(16)27)8-5-9-26/h10-12,26H,4-9H2,1-3H3
• InChIKey: SCWDNWUESUBQAR-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 85.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4891144) is 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)c1.

What is the InChIKey of 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is SCWDNWUESUBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13-10-14(2)12-15(11-13)23-6-4-7-24-16-17(21-19(23)24)22(3)20(28)25(18(16)27)8-5-9-26/h10-12,26H,4-9H2,1-3H3.

What are the key properties of 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 383.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4891144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).