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

C30H29N5O3 — CID 3818247

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

1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3818247) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3818247
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: 1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C30H29N5O3/c1-32-27-26(28(36)35(30(32)37)19-8-12-22-10-4-2-5-11-22)34-21-9-20-33(29(34)31-27)23-15-17-25(18-16-23)38-24-13-6-3-7-14-24/h2-7,10-11,13-18H,8-9,12,19-21H2,1H3
• InChIKey: IESMXRDHYZAWLL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3818247) is 1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)n(CCCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Oc2ccccc2)cc1.

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

The InChIKey is IESMXRDHYZAWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-32-27-26(28(36)35(30(32)37)19-8-12-22-10-4-2-5-11-22)34-21-9-20-33(29(34)31-27)23-15-17-25(18-16-23)38-24-13-6-3-7-14-24/h2-7,10-11,13-18H,8-9,12,19-21H2,1H3.

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

1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 507.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3818247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).