4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile

C13H10F3N5 — CID 80829212

IUPAC4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(N)n1
InChIInChI=1S/C13H10F3N5/c1-7-4-11(21-12(18)19-7)20-9-3-2-8(6-17)10(5-9)13(14,15)16/h2-5H,1H3,(H3,18,19,20,21)
InChIKeyBVHMNTZTFLNPOE-UHFFFAOYSA-N
MW293.25 g/mol
LogP3.00
Rot. Bonds2

About 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 80829212) has the molecular formula C13H10F3N5 and a molecular weight of 293.25 g/mol. Its IUPAC name is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID80829212
Molecular FormulaC13H10F3N5
Molecular Weight293.25 g/mol
Exact Mass293.09
IUPAC Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(N)n1
InChIInChI=1S/C13H10F3N5/c1-7-4-11(21-12(18)19-7)20-9-3-2-8(6-17)10(5-9)13(14,15)16/h2-5H,1H3,(H3,18,19,20,21)
InChIKeyBVHMNTZTFLNPOE-UHFFFAOYSA-N
XLogP3.00
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 115980818
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
6-N-methyl-4-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
CID 80791340
4-[(6-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65485739
2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-N-(3-fluoro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112726031
4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65484365
4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320684
ethane;4-N-(3-fluoro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 143338862
4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
CID 107795039
4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 86295213

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 80829212) is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile is Cc1cc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(N)n1.
What is the InChIKey of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BVHMNTZTFLNPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5/c1-7-4-11(21-12(18)19-7)20-9-3-2-8(6-17)10(5-9)13(14,15)16/h2-5H,1H3,(H3,18,19,20,21).
What are the key properties of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 293.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 80829212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).