2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide

C20H24N6O4 — CID 7586036

About 2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide

2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide (PubChem CID 7586036) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[(7R)-9-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
• PubChem CID: 7586036
• Molecular Formula: C20H24N6O4
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.19
• IUPAC Name: 2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
• SMILES: COc1ccc(C)cc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CC(N)=O)c(=O)n1C
• InChI: InChI=1S/C20H24N6O4/c1-11-5-6-14(30-4)13(7-11)24-8-12(2)9-25-16-17(22-19(24)25)23(3)20(29)26(18(16)28)10-15(21)27/h5-7,12H,8-10H2,1-4H3,(H2,21,27)/t12-/m1/s1
• InChIKey: CEMFIRPWXIIWBD-GFCCVEGCSA-N
• XLogP: 0.49
• TPSA: 117.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-9-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide (CID 7586036) is 2-[(7R)-9-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-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-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide is COc1ccc(C)cc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CC(N)=O)c(=O)n1C.

What is the InChIKey of 2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide?

The InChIKey is CEMFIRPWXIIWBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-11-5-6-14(30-4)13(7-11)24-8-12(2)9-25-16-17(22-19(24)25)23(3)20(29)26(18(16)28)10-15(21)27/h5-7,12H,8-10H2,1-4H3,(H2,21,27)/t12-/m1/s1.

What are the key properties of 2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide?

2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide has a molecular weight of 412.45 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 7586036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).