4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile

C12H6ClF3N4O — CID 136971361

IUPAC4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1C(F)(F)F
InChIInChI=1S/C12H6ClF3N4O/c13-9-10(18-5-19-11(9)21)20-7-2-1-6(4-17)8(3-7)12(14,15)16/h1-3,5H,(H2,18,19,20,21)
InChIKeyPFEPMMXGSYKGDG-UHFFFAOYSA-N
MW314.65 g/mol
LogP3.06
Rot. Bonds2

About 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 136971361) has the molecular formula C12H6ClF3N4O and a molecular weight of 314.65 g/mol. Its IUPAC name is 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID136971361
Molecular FormulaC12H6ClF3N4O
Molecular Weight314.65 g/mol
Exact Mass314.02
IUPAC Name4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1C(F)(F)F
InChIInChI=1S/C12H6ClF3N4O/c13-9-10(18-5-19-11(9)21)20-7-2-1-6(4-17)8(3-7)12(14,15)16/h1-3,5H,(H2,18,19,20,21)
InChIKeyPFEPMMXGSYKGDG-UHFFFAOYSA-N
XLogP3.06
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 136908803
4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 114837184
4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 66319093
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
CID 136970545
4-[(6-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65485739
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
CID 136970951
5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
CID 136971055
4-(2-chloro-5-fluoroanilino)-2-(trifluoromethyl)benzonitrile
CID 107528654
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65484365
5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one
CID 136970486

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 136971361) is 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Nc2nc[nH]c(=O)c2Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PFEPMMXGSYKGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4O/c13-9-10(18-5-19-11(9)21)20-7-2-1-6(4-17)8(3-7)12(14,15)16/h1-3,5H,(H2,18,19,20,21).
What are the key properties of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 314.65 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 136971361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).