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

C20H22ClN5O4 — CID 6484573

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

methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 6484573) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 6484573
• Molecular Formula: C20H22ClN5O4
• Molecular Weight: 431.88 g/mol
• Exact Mass: 431.14
• IUPAC Name: methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: COC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3c2cc(Cl)ccc2C)n(C)c1=O
• InChI: InChI=1S/C20H22ClN5O4/c1-11-8-24(14-7-13(21)6-5-12(14)2)19-22-17-16(25(19)9-11)18(28)26(10-15(27)30-4)20(29)23(17)3/h5-7,11H,8-10H2,1-4H3
• InChIKey: YWOVTCLJBMOANZ-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 91.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.88
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The IUPAC name of methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 6484573) is methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The canonical SMILES for methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is COC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3c2cc(Cl)ccc2C)n(C)c1=O.

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

The InChIKey is YWOVTCLJBMOANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-11-8-24(14-7-13(21)6-5-12(14)2)19-22-17-16(25(19)9-11)18(28)26(10-15(27)30-4)20(29)23(17)3/h5-7,11H,8-10H2,1-4H3.

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

methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 431.88 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[9-(5-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 6484573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).