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

C20H24N6O3 — CID 7011294

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

2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide (PubChem CID 7011294) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
• PubChem CID: 7011294
• Molecular Formula: C20H24N6O3
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.19
• IUPAC Name: 2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
• SMILES: CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1
• InChI: InChI=1S/C20H24N6O3/c1-4-13-5-7-14(8-6-13)24-9-12(2)10-25-16-17(22-19(24)25)23(3)20(29)26(18(16)28)11-15(21)27/h5-8,12H,4,9-11H2,1-3H3,(H2,21,27)/t12-/m1/s1
• InChIKey: QPTJZYNVARYVOK-GFCCVEGCSA-N
• XLogP: 0.73
• TPSA: 108.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide (CID 7011294) is 2-[(7R)-9-(4-ethylphenyl)-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-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide?

The canonical SMILES for 2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide is CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1.

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

The InChIKey is QPTJZYNVARYVOK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-4-13-5-7-14(8-6-13)24-9-12(2)10-25-16-17(22-19(24)25)23(3)20(29)26(18(16)28)11-15(21)27/h5-8,12H,4,9-11H2,1-3H3,(H2,21,27)/t12-/m1/s1.

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

2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide has a molecular weight of 396.45 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 7011294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).