2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid

C27H27FN6O4S — CID 146362985

About 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid

2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid (PubChem CID 146362985) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
• PubChem CID: 146362985
• Molecular Formula: C27H27FN6O4S
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
• SMILES: COC(=O)C1=C(C2CCN(c3ncc(C)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1C
• InChI: InChI=1S/C27H27FN6O4S/c1-14-13-30-27(33-20(14)25(35)36)34-10-7-16(8-11-34)21-19(26(37)38-3)22(17-5-4-6-18(28)15(17)2)32-23(31-21)24-29-9-12-39-24/h4-6,9,12-13,16,22H,7-8,10-11H2,1-3H3,(H,31,32)(H,35,36)
• InChIKey: KRWVIZTUBBYNSI-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?

The IUPAC name of 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid (CID 146362985) is 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?

The canonical SMILES for 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid is COC(=O)C1=C(C2CCN(c3ncc(C)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1C.

What is the InChIKey of 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?

The InChIKey is KRWVIZTUBBYNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-14-13-30-27(33-20(14)25(35)36)34-10-7-16(8-11-34)21-19(26(37)38-3)22(17-5-4-6-18(28)15(17)2)32-23(31-21)24-29-9-12-39-24/h4-6,9,12-13,16,22H,7-8,10-11H2,1-3H3,(H,31,32)(H,35,36).

What are the key properties of 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?

2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid has a molecular weight of 550.62 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 146362985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).