6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C24H25ClF2N4O4S — CID 146591225

About 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 146591225) has the molecular formula C24H25ClF2N4O4S and a molecular weight of 539.00 g/mol. Its IUPAC name is 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 146591225
• Molecular Formula: C24H25ClF2N4O4S
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.13
• IUPAC Name: 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CC(=O)N(CCO)C1CCC(C2=C(C(=O)O)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1
• InChI: InChI=1S/C24H25ClF2N4O4S/c1-12(33)31(9-10-32)14-4-2-13(3-5-14)20-17(24(34)35)21(15-6-7-16(26)19(27)18(15)25)30-22(29-20)23-28-8-11-36-23/h6-8,11,13-14,21,32H,2-5,9-10H2,1H3,(H,29,30)(H,34,35)
• InChIKey: MEUSODFCRWUZIW-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 115.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 146591225) is 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CC(=O)N(CCO)C1CCC(C2=C(C(=O)O)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1.

What is the InChIKey of 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is MEUSODFCRWUZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O4S/c1-12(33)31(9-10-32)14-4-2-13(3-5-14)20-17(24(34)35)21(15-6-7-16(26)19(27)18(15)25)30-22(29-20)23-28-8-11-36-23/h6-8,11,13-14,21,32H,2-5,9-10H2,1H3,(H,29,30)(H,34,35).

What are the key properties of 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 539.00 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[acetyl(2-hydroxyethyl)amino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 146591225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).