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

C23H20ClFN4O2S — CID 175219016

IUPAC3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(F)c(-c2nc(-c3cnc(C#CC4CC4)s3)cc(=O)[nH]2)c1Cl)C(N)=O
InChIInChI=1S/C23H20ClFN4O2S/c1-23(2,22(26)31)10-13-6-7-14(25)19(20(13)24)21-28-15(9-17(30)29-21)16-11-27-18(32-16)8-5-12-3-4-12/h6-7,9,11-12H,3-4,10H2,1-2H3,(H2,26,31)(H,28,29,30)
InChIKeyPLWMPAVKHIUYFE-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.17
Rot. Bonds5

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

3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 175219016) has the molecular formula C23H20ClFN4O2S and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide
PubChem CID175219016
Molecular FormulaC23H20ClFN4O2S
Molecular Weight470.96 g/mol
Exact Mass470.10
IUPAC Name3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(F)c(-c2nc(-c3cnc(C#CC4CC4)s3)cc(=O)[nH]2)c1Cl)C(N)=O
InChIInChI=1S/C23H20ClFN4O2S/c1-23(2,22(26)31)10-13-6-7-14(25)19(20(13)24)21-28-15(9-17(30)29-21)16-11-27-18(32-16)8-5-12-3-4-12/h6-7,9,11-12H,3-4,10H2,1-2H3,(H2,26,31)(H,28,29,30)
InChIKeyPLWMPAVKHIUYFE-UHFFFAOYSA-N
XLogP4.17
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one
CID 137223734
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-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137223840
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
N-[[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 137301810

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide (CID 175219016) is 3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide is CC(C)(Cc1ccc(F)c(-c2nc(-c3cnc(C#CC4CC4)s3)cc(=O)[nH]2)c1Cl)C(N)=O.
What is the InChIKey of 3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide?
The InChIKey is PLWMPAVKHIUYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S/c1-23(2,22(26)31)10-13-6-7-14(25)19(20(13)24)21-28-15(9-17(30)29-21)16-11-27-18(32-16)8-5-12-3-4-12/h6-7,9,11-12H,3-4,10H2,1-2H3,(H2,26,31)(H,28,29,30).
What are the key properties of 3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide?
3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 470.96 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175219016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).