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

C17H18ClN5O2 — CID 3624660

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

9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3624660) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3624660
• Molecular Formula: C17H18ClN5O2
• Molecular Weight: 359.82 g/mol
• Exact Mass: 359.11
• IUPAC Name: 9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
• InChI: InChI=1S/C17H18ClN5O2/c1-10-8-22(12-6-4-11(18)5-7-12)16-19-14-13(23(16)9-10)15(24)21(3)17(25)20(14)2/h4-7,10H,8-9H2,1-3H3
• InChIKey: FEPKDKIVVVZRAQ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.82
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3624660) is 9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1.

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

The InChIKey is FEPKDKIVVVZRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-10-8-22(12-6-4-11(18)5-7-12)16-19-14-13(23(16)9-10)15(24)21(3)17(25)20(14)2/h4-7,10H,8-9H2,1-3H3.

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

9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 359.82 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3624660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).