ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H33N7O6 — CID 71813902

About ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 71813902) has the molecular formula C26H33N7O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 71813902
• Molecular Formula: C26H33N7O6
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.25
• IUPAC Name: ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC1=C(C(=O)OCC)C(c2ccc(OC)cc2)NC(=O)N1C
• InChI: InChI=1S/C26H33N7O6/c1-7-13-27-24-29-21-20(22(34)32(5)26(37)31(21)4)33(24)14-17-18(23(35)39-8-2)19(28-25(36)30(17)3)15-9-11-16(38-6)12-10-15/h9-12,19H,7-8,13-14H2,1-6H3,(H,27,29)(H,28,36)
• InChIKey: UKYHQZQHAQOGGW-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 141.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 71813902) is ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC1=C(C(=O)OCC)C(c2ccc(OC)cc2)NC(=O)N1C.

What is the InChIKey of ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is UKYHQZQHAQOGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O6/c1-7-13-27-24-29-21-20(22(34)32(5)26(37)31(21)4)33(24)14-17-18(23(35)39-8-2)19(28-25(36)30(17)3)15-9-11-16(38-6)12-10-15/h9-12,19H,7-8,13-14H2,1-6H3,(H,27,29)(H,28,36).

What are the key properties of ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 71813902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).