9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C20H21N5O3 — CID 72697786

About 9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 72697786) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 72697786
• Molecular Formula: C20H21N5O3
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.16
• IUPAC Name: 9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(C)c1=O
• InChI: InChI=1S/C20H21N5O3/c1-4-9-25-18(26)16-17(22(2)20(25)27)21-19-23(10-6-11-24(16)19)13-14-7-5-8-15(12-14)28-3/h1,5,7-8,12H,6,9-11,13H2,2-3H3
• InChIKey: JOAYKSVANSXOGH-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 72697786) is 9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(C)c1=O.

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

The InChIKey is JOAYKSVANSXOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-4-9-25-18(26)16-17(22(2)20(25)27)21-19-23(10-6-11-24(16)19)13-14-7-5-8-15(12-14)28-3/h1,5,7-8,12H,6,9-11,13H2,2-3H3.

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

9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 379.42 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3-methoxyphenyl)methyl]-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 72697786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).