1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid

C29H26ClF2N5O4S — CID 146344128

About 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid

1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 146344128) has the molecular formula C29H26ClF2N5O4S and a molecular weight of 614.07 g/mol. Its IUPAC name is 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 146344128
• Molecular Formula: C29H26ClF2N5O4S
• Molecular Weight: 614.07 g/mol
• Exact Mass: 613.14
• IUPAC Name: 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid
• SMILES: COC(=O)C1=C(C2CCC(c3ncc(C4(C(=O)O)CC4)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C29H26ClF2N5O4S/c1-41-27(38)19-22(14-2-4-15(5-3-14)24-34-12-16(13-35-24)29(8-9-29)28(39)40)36-25(26-33-10-11-42-26)37-23(19)17-6-7-18(31)21(32)20(17)30/h6-7,10-15,23H,2-5,8-9H2,1H3,(H,36,37)(H,39,40)
• InChIKey: NHGNJZZPUZDWIQ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.07
LogP ≤ 5	5.47
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 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid (CID 146344128) is 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid is COC(=O)C1=C(C2CCC(c3ncc(C4(C(=O)O)CC4)cn3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is NHGNJZZPUZDWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N5O4S/c1-41-27(38)19-22(14-2-4-15(5-3-14)24-34-12-16(13-35-24)29(8-9-29)28(39)40)36-25(26-33-10-11-42-26)37-23(19)17-6-7-18(31)21(32)20(17)30/h6-7,10-15,23H,2-5,8-9H2,1H3,(H,36,37)(H,39,40).

What are the key properties of 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 614.07 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrimidin-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146344128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).