ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C29H34N4O6S — CID 171906033

About ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 171906033) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 171906033
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(SCC(=O)NCCc2c[nH]c3ccc(OC)cc23)=NC1c1ccc(OC)cc1OC
• InChI: InChI=1S/C29H34N4O6S/c1-6-39-28(35)26-17(2)32-29(33-27(26)21-9-7-20(37-4)14-24(21)38-5)40-16-25(34)30-12-11-18-15-31-23-10-8-19(36-3)13-22(18)23/h7-10,13-15,27,31H,6,11-12,16H2,1-5H3,(H,30,34)(H,32,33)
• InChIKey: KXIFHOWNDSYUNW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 123.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 171906033) is ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)NCCc2c[nH]c3ccc(OC)cc23)=NC1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is KXIFHOWNDSYUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-6-39-28(35)26-17(2)32-29(33-27(26)21-9-7-20(37-4)14-24(21)38-5)40-16-25(34)30-12-11-18-15-31-23-10-8-19(36-3)13-22(18)23/h7-10,13-15,27,31H,6,11-12,16H2,1-5H3,(H,30,34)(H,32,33).

What are the key properties of ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 171906033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).