6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid

C27H25ClF2N6O5S — CID 146344549

About 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid

6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid (PubChem CID 146344549) has the molecular formula C27H25ClF2N6O5S and a molecular weight of 619.05 g/mol. Its IUPAC name is 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid
• PubChem CID: 146344549
• Molecular Formula: C27H25ClF2N6O5S
• Molecular Weight: 619.05 g/mol
• Exact Mass: 618.13
• IUPAC Name: 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid
• SMILES: CCOC(=O)C1=C(C2CCN(c3cnc(OC)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C27H25ClF2N6O5S/c1-3-41-27(39)17-20(13-6-9-36(10-7-13)16-12-32-24(40-2)22(33-16)26(37)38)34-23(25-31-8-11-42-25)35-21(17)14-4-5-15(29)19(30)18(14)28/h4-5,8,11-13,21H,3,6-7,9-10H2,1-2H3,(H,34,35)(H,37,38)
• InChIKey: JTONTRPUCMHROS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 139.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.05
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid?

The IUPAC name of 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid (CID 146344549) is 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid.

What is the SMILES notation for 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid?

The canonical SMILES for 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid is CCOC(=O)C1=C(C2CCN(c3cnc(OC)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid?

The InChIKey is JTONTRPUCMHROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O5S/c1-3-41-27(39)17-20(13-6-9-36(10-7-13)16-12-32-24(40-2)22(33-16)26(37)38)34-23(25-31-8-11-42-25)35-21(17)14-4-5-15(29)19(30)18(14)28/h4-5,8,11-13,21H,3,6-7,9-10H2,1-2H3,(H,34,35)(H,37,38).

What are the key properties of 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid?

6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid has a molecular weight of 619.05 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-3-methoxypyrazine-2-carboxylic acid is sourced from PubChem (CID 146344549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).