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

C19H17ClFN3O2S — CID 175215683

IUPAC3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(Cl)c(-c2nc(-c3ccsc3)c(F)c(=O)[nH]2)c1)C(N)=O
InChIInChI=1S/C19H17ClFN3O2S/c1-19(2,18(22)26)8-10-3-4-13(20)12(7-10)16-23-15(11-5-6-27-9-11)14(21)17(25)24-16/h3-7,9H,8H2,1-2H3,(H2,22,26)(H,23,24,25)
InChIKeyCECNGCNTTUXEDB-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.01
Rot. Bonds5

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

3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide (PubChem CID 175215683) has the molecular formula C19H17ClFN3O2S and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide
PubChem CID175215683
Molecular FormulaC19H17ClFN3O2S
Molecular Weight405.88 g/mol
Exact Mass405.07
IUPAC Name3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(Cl)c(-c2nc(-c3ccsc3)c(F)c(=O)[nH]2)c1)C(N)=O
InChIInChI=1S/C19H17ClFN3O2S/c1-19(2,18(22)26)8-10-3-4-13(20)12(7-10)16-23-15(11-5-6-27-9-11)14(21)17(25)24-16/h3-7,9H,8H2,1-2H3,(H2,22,26)(H,23,24,25)
InChIKeyCECNGCNTTUXEDB-UHFFFAOYSA-N
XLogP4.01
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide (CID 175215683) is 3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide is CC(C)(Cc1ccc(Cl)c(-c2nc(-c3ccsc3)c(F)c(=O)[nH]2)c1)C(N)=O.
What is the InChIKey of 3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is CECNGCNTTUXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2S/c1-19(2,18(22)26)8-10-3-4-13(20)12(7-10)16-23-15(11-5-6-27-9-11)14(21)17(25)24-16/h3-7,9H,8H2,1-2H3,(H2,22,26)(H,23,24,25).
What are the key properties of 3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide?
3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 405.88 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(5-fluoro-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175215683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).