2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid

C17H14ClFN4O3S — CID 123965140

IUPAC2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC(=O)Nc1ncc(C2=NC(c3ccc(F)cc3Cl)C(C(=O)O)=C(C)N2)s1
InChIInChI=1S/C17H14ClFN4O3S/c1-7-13(16(25)26)14(10-4-3-9(19)5-11(10)18)23-15(21-7)12-6-20-17(27-12)22-8(2)24/h3-6,14H,1-2H3,(H,21,23)(H,25,26)(H,20,22,24)
InChIKeyGLPAVIDCNDBBFE-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.34
Rot. Bonds4

About 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid

2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 123965140) has the molecular formula C17H14ClFN4O3S and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID123965140
Molecular FormulaC17H14ClFN4O3S
Molecular Weight408.84 g/mol
Exact Mass408.05
IUPAC Name2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC(=O)Nc1ncc(C2=NC(c3ccc(F)cc3Cl)C(C(=O)O)=C(C)N2)s1
InChIInChI=1S/C17H14ClFN4O3S/c1-7-13(16(25)26)14(10-4-3-9(19)5-11(10)18)23-15(21-7)12-6-20-17(27-12)22-8(2)24/h3-6,14H,1-2H3,(H,21,23)(H,25,26)(H,20,22,24)
InChIKeyGLPAVIDCNDBBFE-UHFFFAOYSA-N
XLogP3.34
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 150597846
methyl (4R)-2-(2-chloro-1,3-thiazol-5-yl)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 129395930
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59272696
methyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxylate
CID 118287392
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139036011
4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 146591238
CID 157139862
CID 157139862
ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354108
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354210
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 146463768

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid (CID 123965140) is 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid is CC(=O)Nc1ncc(C2=NC(c3ccc(F)cc3Cl)C(C(=O)O)=C(C)N2)s1.
What is the InChIKey of 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is GLPAVIDCNDBBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3S/c1-7-13(16(25)26)14(10-4-3-9(19)5-11(10)18)23-15(21-7)12-6-20-17(27-12)22-8(2)24/h3-6,14H,1-2H3,(H,21,23)(H,25,26)(H,20,22,24).
What are the key properties of 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 408.84 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 123965140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).