ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

C31H37ClN4O5S — CID 4998665

About ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (PubChem CID 4998665) has the molecular formula C31H37ClN4O5S and a molecular weight of 613.18 g/mol. Its IUPAC name is ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
• PubChem CID: 4998665
• Molecular Formula: C31H37ClN4O5S
• Molecular Weight: 613.18 g/mol
• Exact Mass: 612.22
• IUPAC Name: ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2cccc(CSc3nc(Cl)cc(N(C)CCc4ccc(OC)c(OC)c4)n3)c2)C1
• InChI: InChI=1S/C31H37ClN4O5S/c1-5-41-30(38)24-10-7-14-36(19-24)29(37)23-9-6-8-22(16-23)20-42-31-33-27(32)18-28(34-31)35(2)15-13-21-11-12-25(39-3)26(17-21)40-4/h6,8-9,11-12,16-18,24H,5,7,10,13-15,19-20H2,1-4H3
• InChIKey: XDFYAJBABXEBSN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 94.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.18
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (CID 4998665) is ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(CSc3nc(Cl)cc(N(C)CCc4ccc(OC)c(OC)c4)n3)c2)C1.

What is the InChIKey of ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?

The InChIKey is XDFYAJBABXEBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O5S/c1-5-41-30(38)24-10-7-14-36(19-24)29(37)23-9-6-8-22(16-23)20-42-31-33-27(32)18-28(34-31)35(2)15-13-21-11-12-25(39-3)26(17-21)40-4/h6,8-9,11-12,16-18,24H,5,7,10,13-15,19-20H2,1-4H3.

What are the key properties of ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?

ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 613.18 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 4998665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).