2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide

C18H19ClN6O3 — CID 3162547

About 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide

2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide (PubChem CID 3162547) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
• PubChem CID: 3162547
• Molecular Formula: C18H19ClN6O3
• Molecular Weight: 402.84 g/mol
• Exact Mass: 402.12
• IUPAC Name: 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
• SMILES: CC1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1
• InChI: InChI=1S/C18H19ClN6O3/c1-10-7-23(12-5-3-4-11(19)6-12)17-21-15-14(24(17)8-10)16(27)25(9-13(20)26)18(28)22(15)2/h3-6,10H,7-9H2,1-2H3,(H2,20,26)
• InChIKey: UCXZHJDLQYDZGD-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 108.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.84
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide?

The IUPAC name of 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide (CID 3162547) is 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide.

What is the SMILES notation for 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide?

The canonical SMILES for 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide is CC1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1.

What is the InChIKey of 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide?

The InChIKey is UCXZHJDLQYDZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-10-7-23(12-5-3-4-11(19)6-12)17-21-15-14(24(17)8-10)16(27)25(9-13(20)26)18(28)22(15)2/h3-6,10H,7-9H2,1-2H3,(H2,20,26).

What are the key properties of 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide?

2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide has a molecular weight of 402.84 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(3-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 3162547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).