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

C15H12FN3O2S — CID 66769474

IUPAC4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(F)c2)N=C(c2cscn2)N1
InChIInChI=1S/C15H12FN3O2S/c1-8-12(15(20)21)13(9-3-2-4-10(16)5-9)19-14(18-8)11-6-22-7-17-11/h2-7,13H,1H3,(H,18,19)(H,20,21)
InChIKeySBPLAUBCANSZNK-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.73
Rot. Bonds3

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

4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 66769474) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID66769474
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(F)c2)N=C(c2cscn2)N1
InChIInChI=1S/C15H12FN3O2S/c1-8-12(15(20)21)13(9-3-2-4-10(16)5-9)19-14(18-8)11-6-22-7-17-11/h2-7,13H,1H3,(H,18,19)(H,20,21)
InChIKeySBPLAUBCANSZNK-UHFFFAOYSA-N
XLogP2.73
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 66769614
ethyl (4S)-4-(2-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 124562102
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107604
4-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 150597846
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
2-(2-acetamido-1,3-thiazol-5-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 123965140
4-(3-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 21411660
2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 82220040
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
2-amino-4-(3-fluorophenyl)-1,4-dihydroimidazol-5-one
CID 82996105
5-(3-fluorophenyl)-3-methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 70316261
4-(3-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769608

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 66769474) is 4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(F)c2)N=C(c2cscn2)N1.
What is the InChIKey of 4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is SBPLAUBCANSZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-8-12(15(20)21)13(9-3-2-4-10(16)5-9)19-14(18-8)11-6-22-7-17-11/h2-7,13H,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 66769474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).