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

C25H26ClN5O2 — CID 16626974

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

9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626974) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16626974
• Molecular Formula: C25H26ClN5O2
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.18
• IUPAC Name: 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cccc(Cn2c(=O)c3c(nc4n3CC(C)CN4c3cccc(Cl)c3C)n(C)c2=O)c1
• InChI: InChI=1S/C25H26ClN5O2/c1-15-7-5-8-18(11-15)14-31-23(32)21-22(28(4)25(31)33)27-24-29(12-16(2)13-30(21)24)20-10-6-9-19(26)17(20)3/h5-11,16H,12-14H2,1-4H3
• InChIKey: XBPTVCKEPJQNSY-UHFFFAOYSA-N
• XLogP: 4.00
• 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	463.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626974) is 9-(3-chloro-2-methylphenyl)-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 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cccc(Cn2c(=O)c3c(nc4n3CC(C)CN4c3cccc(Cl)c3C)n(C)c2=O)c1.

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

The InChIKey is XBPTVCKEPJQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-15-7-5-8-18(11-15)14-31-23(32)21-22(28(4)25(31)33)27-24-29(12-16(2)13-30(21)24)20-10-6-9-19(26)17(20)3/h5-11,16H,12-14H2,1-4H3.

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

9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 463.97 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).