2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid

C23H23ClFN3O4S — CID 137393815

About 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid

2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid (PubChem CID 137393815) has the molecular formula C23H23ClFN3O4S and a molecular weight of 491.97 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid
• PubChem CID: 137393815
• Molecular Formula: C23H23ClFN3O4S
• Molecular Weight: 491.97 g/mol
• Exact Mass: 491.11
• IUPAC Name: 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid
• SMILES: COC(=O)C1=C(C2CCC(CC(=O)O)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
• InChI: InChI=1S/C23H23ClFN3O4S/c1-32-23(31)17-19(13-7-5-12(6-8-13)11-16(29)30)27-21(22-26-9-10-33-22)28-20(17)14-3-2-4-15(25)18(14)24/h2-4,9-10,12-13,20H,5-8,11H2,1H3,(H,27,28)(H,29,30)
• InChIKey: XVLRJDPBSUAPRX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.97
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid (CID 137393815) is 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid is COC(=O)C1=C(C2CCC(CC(=O)O)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl.

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

The InChIKey is XVLRJDPBSUAPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O4S/c1-32-23(31)17-19(13-7-5-12(6-8-13)11-16(29)30)27-21(22-26-9-10-33-22)28-20(17)14-3-2-4-15(25)18(14)24/h2-4,9-10,12-13,20H,5-8,11H2,1H3,(H,27,28)(H,29,30).

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

2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid has a molecular weight of 491.97 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 137393815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).