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

C26H29N5O2 — CID 51452726

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

(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 51452726) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 51452726
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cccc(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3ccc(C)c(C)c3)n(C)c2=O)c1
• InChI: InChI=1S/C26H29N5O2/c1-16-7-6-8-20(11-16)15-31-24(32)22-23(28(5)26(31)33)27-25-29(13-17(2)14-30(22)25)21-10-9-18(3)19(4)12-21/h6-12,17H,13-15H2,1-5H3/t17-/m0/s1
• InChIKey: QTPBEVBUYSNTHQ-KRWDZBQOSA-N
• XLogP: 3.66
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 51452726) is (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cccc(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3ccc(C)c(C)c3)n(C)c2=O)c1.

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

The InChIKey is QTPBEVBUYSNTHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-7-6-8-20(11-16)15-31-24(32)22-23(28(5)26(31)33)27-25-29(13-17(2)14-30(22)25)21-10-9-18(3)19(4)12-21/h6-12,17H,13-15H2,1-5H3/t17-/m0/s1.

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

(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 443.55 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 51452726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).