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

C21H27N5O3 — CID 3162480

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

9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3162480) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3162480
• Molecular Formula: C21H27N5O3
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.21
• IUPAC Name: 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)c1
• InChI: InChI=1S/C21H27N5O3/c1-13-8-14(2)10-16(9-13)25-11-15(3)12-26-17-18(22-20(25)26)23(4)21(29)24(19(17)28)6-5-7-27/h8-10,15,27H,5-7,11-12H2,1-4H3
• InChIKey: DPCVRDCGVCSRGQ-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 85.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	1.68
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)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3162480) is 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-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)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)c1.

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

The InChIKey is DPCVRDCGVCSRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-8-14(2)10-16(9-13)25-11-15(3)12-26-17-18(22-20(25)26)23(4)21(29)24(19(17)28)6-5-7-27/h8-10,15,27H,5-7,11-12H2,1-4H3.

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

9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 397.48 g/mol, XLogP of 1.68, 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)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3162480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).