ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate

C27H24Cl2F2N6O4S — CID 146344295

About ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate

ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 146344295) has the molecular formula C27H24Cl2F2N6O4S and a molecular weight of 637.50 g/mol. Its IUPAC name is ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate
• PubChem CID: 146344295
• Molecular Formula: C27H24Cl2F2N6O4S
• Molecular Weight: 637.50 g/mol
• Exact Mass: 636.09
• IUPAC Name: ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2CCC(C3=C(C(=O)OC)C(c4ccc(F)c(F)c4Cl)N=C(c4nccs4)N3)CC2)ncc1Cl
• InChI: InChI=1S/C27H24Cl2F2N6O4S/c1-3-41-26(39)22-15(28)12-33-27(36-22)37-9-6-13(7-10-37)20-17(25(38)40-2)21(14-4-5-16(30)19(31)18(14)29)35-23(34-20)24-32-8-11-42-24/h4-5,8,11-13,21H,3,6-7,9-10H2,1-2H3,(H,34,35)
• InChIKey: AYWMVCHAAJJCIK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 118.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate?

The IUPAC name of ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate (CID 146344295) is ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate.

What is the SMILES notation for ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCC(C3=C(C(=O)OC)C(c4ccc(F)c(F)c4Cl)N=C(c4nccs4)N3)CC2)ncc1Cl.

What is the InChIKey of ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate?

The InChIKey is AYWMVCHAAJJCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F2N6O4S/c1-3-41-26(39)22-15(28)12-33-27(36-22)37-9-6-13(7-10-37)20-17(25(38)40-2)21(14-4-5-16(30)19(31)18(14)29)35-23(34-20)24-32-8-11-42-24/h4-5,8,11-13,21H,3,6-7,9-10H2,1-2H3,(H,34,35).

What are the key properties of ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate?

ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 637.50 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 146344295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).