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

C23H21Cl2N5O2 — CID 5150474

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

3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 5150474) has the molecular formula C23H21Cl2N5O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 5150474
• Molecular Formula: C23H21Cl2N5O2
• Molecular Weight: 470.36 g/mol
• Exact Mass: 469.11
• IUPAC Name: 3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1
• InChI: InChI=1S/C23H21Cl2N5O2/c1-14-11-28(17-6-4-3-5-7-17)22-26-20-19(29(22)12-14)21(31)30(23(32)27(20)2)13-15-8-9-16(24)10-18(15)25/h3-10,14H,11-13H2,1-2H3
• InChIKey: TYZLLRLWFJDLHL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 5150474) is 3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1.

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

The InChIKey is TYZLLRLWFJDLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2/c1-14-11-28(17-6-4-3-5-7-17)22-26-20-19(29(22)12-14)21(31)30(23(32)27(20)2)13-15-8-9-16(24)10-18(15)25/h3-10,14H,11-13H2,1-2H3.

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

3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 470.36 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 5150474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).