3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide

C19H16ClF3N4O2S — CID 175369801

IUPAC3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(Cl)c(-c2nc(-c3cnc(C(F)(F)F)s3)cc(=O)[nH]2)c1)C(N)=O
InChIInChI=1S/C19H16ClF3N4O2S/c1-18(2,16(24)29)7-9-3-4-11(20)10(5-9)15-26-12(6-14(28)27-15)13-8-25-17(30-13)19(21,22)23/h3-6,8H,7H2,1-2H3,(H2,24,29)(H,26,27,28)
InChIKeySYXBUMKRLFCVKP-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.29
Rot. Bonds5

About 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide

3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 175369801) has the molecular formula C19H16ClF3N4O2S and a molecular weight of 456.88 g/mol. Its IUPAC name is 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID175369801
Molecular FormulaC19H16ClF3N4O2S
Molecular Weight456.88 g/mol
Exact Mass456.06
IUPAC Name3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(Cl)c(-c2nc(-c3cnc(C(F)(F)F)s3)cc(=O)[nH]2)c1)C(N)=O
InChIInChI=1S/C19H16ClF3N4O2S/c1-18(2,16(24)29)7-9-3-4-11(20)10(5-9)15-26-12(6-14(28)27-15)13-8-25-17(30-13)19(21,22)23/h3-6,8H,7H2,1-2H3,(H2,24,29)(H,26,27,28)
InChIKeySYXBUMKRLFCVKP-UHFFFAOYSA-N
XLogP4.29
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 24804623
(4R)-4-(2-chloro-4-fluorophenyl)-N-ethyl-6-methyl-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 24804624
(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide
CID 59140110
4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 68522846
(4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 68522850
(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-(1-phenylethyl)-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 68522855
3-[3-(4-Chloro-2-fluorophenyl)-5-methanimidoylphenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
CID 117881592
2-(4-acetamidophenyl)-N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 123869507
3-[4-Chloro-3-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-9-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 130350479
N-[[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223763
N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
CID 137223843
N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223852

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide (CID 175369801) is 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide is CC(C)(Cc1ccc(Cl)c(-c2nc(-c3cnc(C(F)(F)F)s3)cc(=O)[nH]2)c1)C(N)=O.
What is the InChIKey of 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is SYXBUMKRLFCVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2S/c1-18(2,16(24)29)7-9-3-4-11(20)10(5-9)15-26-12(6-14(28)27-15)13-8-25-17(30-13)19(21,22)23/h3-6,8H,7H2,1-2H3,(H2,24,29)(H,26,27,28).
What are the key properties of 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 456.88 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175369801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).