methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C24H25ClF2N4O4S — CID 137372201

About methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137372201) has the molecular formula C24H25ClF2N4O4S and a molecular weight of 539.00 g/mol. Its IUPAC name is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 137372201
• Molecular Formula: C24H25ClF2N4O4S
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.13
• IUPAC Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)CNC1CCC(C2=C(C(=O)OC)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1
• InChI: InChI=1S/C24H25ClF2N4O4S/c1-34-16(32)11-29-13-5-3-12(4-6-13)20-17(24(33)35-2)21(14-7-8-15(26)19(27)18(14)25)31-22(30-20)23-28-9-10-36-23/h7-10,12-13,21,29H,3-6,11H2,1-2H3,(H,30,31)
• InChIKey: PKQOMZVGBDVKTR-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 101.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137372201) is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)CNC1CCC(C2=C(C(=O)OC)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1.

What is the InChIKey of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is PKQOMZVGBDVKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O4S/c1-34-16(32)11-29-13-5-3-12(4-6-13)20-17(24(33)35-2)21(14-7-8-15(26)19(27)18(14)25)31-22(30-20)23-28-9-10-36-23/h7-10,12-13,21,29H,3-6,11H2,1-2H3,(H,30,31).

What are the key properties of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 539.00 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methoxy-2-oxoethyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137372201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).