3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile

C13H10F3N5 — CID 106771724

IUPAC3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cc(N)nc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H10F3N5/c14-13(15,16)12-20-10(18)5-11(21-12)19-7-9-3-1-2-8(4-9)6-17/h1-5H,7H2,(H3,18,19,20,21)
InChIKeyXAJHRUPRTRYFQW-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.56
Rot. Bonds3

About 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile

3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 106771724) has the molecular formula C13H10F3N5 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID106771724
Molecular FormulaC13H10F3N5
Molecular Weight293.25 g/mol
Exact Mass293.09
IUPAC Name3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cc(N)nc(C(F)(F)F)n2)c1
InChIInChI=1S/C13H10F3N5/c14-13(15,16)12-20-10(18)5-11(21-12)19-7-9-3-1-2-8(4-9)6-17/h1-5H,7H2,(H3,18,19,20,21)
InChIKeyXAJHRUPRTRYFQW-UHFFFAOYSA-N
XLogP2.56
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771771
4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771029
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
CID 80647387
4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770439
4-N-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770518
3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
CID 106772546
4-N-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772704
3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80546842
4-N-(1,2-oxazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106424494
3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43230146
2-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 80939664
3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 133409283

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile (CID 106771724) is 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile is N#Cc1cccc(CNc2cc(N)nc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is XAJHRUPRTRYFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5/c14-13(15,16)12-20-10(18)5-11(21-12)19-7-9-3-1-2-8(4-9)6-17/h1-5H,7H2,(H3,18,19,20,21).
What are the key properties of 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile?
3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 293.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 106771724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).