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

C26H24ClFN6O4S — CID 146344516

IUPAC2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
SMILESCOC(=O)C1=C(C2CCN(c3ncc(C)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C26H24ClFN6O4S/c1-13-12-30-26(33-19(13)24(35)36)34-9-6-14(7-10-34)20-17(25(37)38-2)21(15-4-3-5-16(28)18(15)27)32-22(31-20)23-29-8-11-39-23/h3-5,8,11-12,14,21H,6-7,9-10H2,1-2H3,(H,31,32)(H,35,36)
InChIKeyIACFQLYTEHXPMZ-UHFFFAOYSA-N
MW571.03 g/mol
LogP4.17
Rot. Bonds6

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

2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid (PubChem CID 146344516) has the molecular formula C26H24ClFN6O4S and a molecular weight of 571.03 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]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
PubChem CID146344516
Molecular FormulaC26H24ClFN6O4S
Molecular Weight571.03 g/mol
Exact Mass570.13
IUPAC Name2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
SMILESCOC(=O)C1=C(C2CCN(c3ncc(C)c(C(=O)O)n3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C26H24ClFN6O4S/c1-13-12-30-26(33-19(13)24(35)36)34-9-6-14(7-10-34)20-17(25(37)38-2)21(15-4-3-5-16(28)18(15)27)32-22(31-20)23-29-8-11-39-23/h3-5,8,11-12,14,21H,6-7,9-10H2,1-2H3,(H,31,32)(H,35,36)
InChIKeyIACFQLYTEHXPMZ-UHFFFAOYSA-N
XLogP4.17
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.03
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid with MolForge

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Related Compounds

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
2-[4-[4-(4-bromo-2-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
CID 146344389
2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
CID 146344397
methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137393973
ethyl 5-chloro-2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]pyrimidine-4-carboxylate
CID 146344295
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
2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
CID 146344329
2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-2-methyl-3H-1,3-oxazole-4-carboxylic acid
CID 146344318
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
ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate
CID 146344555
3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid
CID 146643160
methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371709

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]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic 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]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid (CID 146344516) is 2-[4-[4-(2-chloro-3-fluorophenyl)-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-(2-chloro-3-fluorophenyl)-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-(2-chloro-3-fluorophenyl)-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)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]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?
The InChIKey is IACFQLYTEHXPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O4S/c1-13-12-30-26(33-19(13)24(35)36)34-9-6-14(7-10-34)20-17(25(37)38-2)21(15-4-3-5-16(28)18(15)27)32-22(31-20)23-29-8-11-39-23/h3-5,8,11-12,14,21H,6-7,9-10H2,1-2H3,(H,31,32)(H,35,36).
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]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid?
2-[4-[4-(2-chloro-3-fluorophenyl)-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 571.03 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 146344516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).