6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile

C14H11F3N4 — CID 107543356

IUPAC6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H11F3N4/c1-9-5-12(7-18)21-13(20-9)19-8-10-3-2-4-11(6-10)14(15,16)17/h2-6H,8H2,1H3,(H,19,20,21)
InChIKeyXKQBKNAQNALZLS-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.29
Rot. Bonds3

About 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile

6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile (PubChem CID 107543356) has the molecular formula C14H11F3N4 and a molecular weight of 292.26 g/mol. Its IUPAC name is 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile
PubChem CID107543356
Molecular FormulaC14H11F3N4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Name6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H11F3N4/c1-9-5-12(7-18)21-13(20-9)19-8-10-3-2-4-11(6-10)14(15,16)17/h2-6H,8H2,1H3,(H,19,20,21)
InChIKeyXKQBKNAQNALZLS-UHFFFAOYSA-N
XLogP3.29
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 107542874
3-[[(4-cyano-6-methylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 100670807
4,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazolo[5,4-b]pyridin-3-amine
CID 16674346
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107926869
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine
CID 75358121
N-[(6-methyl-2-pyridinyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 60962305
2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 110383464
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
CID 43242659
2-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 110383463
4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966
2-[(4-cyano-2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543250

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile?
The IUPAC name of 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile (CID 107543356) is 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile is Cc1cc(C#N)nc(NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile?
The InChIKey is XKQBKNAQNALZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4/c1-9-5-12(7-18)21-13(20-9)19-8-10-3-2-4-11(6-10)14(15,16)17/h2-6H,8H2,1H3,(H,19,20,21).
What are the key properties of 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile?
6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile has a molecular weight of 292.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 107543356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).