2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile

C13H8ClF3N4 — CID 107545343

IUPAC2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(Nc2cc(Cl)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H8ClF3N4/c1-7-2-11(6-18)21-12(19-7)20-10-4-8(13(15,16)17)3-9(14)5-10/h2-5H,1H3,(H,19,20,21)
InChIKeyQKGIRTGNBNUQCQ-UHFFFAOYSA-N
MW312.68 g/mol
LogP4.07
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile

2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile (PubChem CID 107545343) has the molecular formula C13H8ClF3N4 and a molecular weight of 312.68 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile
PubChem CID107545343
Molecular FormulaC13H8ClF3N4
Molecular Weight312.68 g/mol
Exact Mass312.04
IUPAC Name2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(Nc2cc(Cl)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H8ClF3N4/c1-7-2-11(6-18)21-12(19-7)20-10-4-8(13(15,16)17)3-9(14)5-10/h2-5H,1H3,(H,19,20,21)
InChIKeyQKGIRTGNBNUQCQ-UHFFFAOYSA-N
XLogP4.07
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidin-4-amine
CID 116700654
2-(3,5-dimethoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 107543373
6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidine-4-carbonitrile
CID 110383544
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methylbenzonitrile
CID 107107305
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
2-(2-bromo-4-chloroanilino)-6-methylpyrimidine-4-carbonitrile
CID 107544921
6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile
CID 107543356
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
2-(2,3-dichloroanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383586
2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383534
2-[(6-bromonaphthalen-2-yl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107544919
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile (CID 107545343) is 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(Nc2cc(Cl)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is QKGIRTGNBNUQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4/c1-7-2-11(6-18)21-12(19-7)20-10-4-8(13(15,16)17)3-9(14)5-10/h2-5H,1H3,(H,19,20,21).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile?
2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 312.68 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)anilino]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107545343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).