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

C19H22N6O3 — CID 3792857

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

2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide (PubChem CID 3792857) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
• PubChem CID: 3792857
• Molecular Formula: C19H22N6O3
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.18
• IUPAC Name: 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
• SMILES: Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1C
• InChI: InChI=1S/C19H22N6O3/c1-11-5-6-13(9-12(11)2)23-7-4-8-24-15-16(21-18(23)24)22(3)19(28)25(17(15)27)10-14(20)26/h5-6,9H,4,7-8,10H2,1-3H3,(H2,20,26)
• InChIKey: KXSFKZQYJMWWQJ-UHFFFAOYSA-N
• XLogP: 0.54
• 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	382.42
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide (CID 3792857) is 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide.

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

The canonical SMILES for 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide is Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1C.

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

The InChIKey is KXSFKZQYJMWWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-11-5-6-13(9-12(11)2)23-7-4-8-24-15-16(21-18(23)24)22(3)19(28)25(17(15)27)10-14(20)26/h5-6,9H,4,7-8,10H2,1-3H3,(H2,20,26).

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

2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 3792857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).