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

C19H14F3N5O — CID 44525752

IUPAC3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cccc(Nc2nc(Nc3cccc(C#N)c3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H14F3N5O/c1-28-15-7-3-6-14(9-15)25-18-26-16(19(20,21)22)10-17(27-18)24-13-5-2-4-12(8-13)11-23/h2-10H,1H3,(H2,24,25,26,27)
InChIKeyUCBZKCAHMABGMZ-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.86
Rot. Bonds5

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

3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 44525752) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID44525752
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cccc(Nc2nc(Nc3cccc(C#N)c3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H14F3N5O/c1-28-15-7-3-6-14(9-15)25-18-26-16(19(20,21)22)10-17(27-18)24-13-5-2-4-12(8-13)11-23/h2-10H,1H3,(H2,24,25,26,27)
InChIKeyUCBZKCAHMABGMZ-UHFFFAOYSA-N
XLogP4.86
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114563663
3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918663
4-N-(3-methoxyphenyl)-2-methyl-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112878340
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
4-[[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114567424
6-N-(3-methoxyphenyl)-2-N-methyl-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717128
3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930338
3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921451
3-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzonitrile
CID 102817081
3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112879076
2-N-(3-methoxyphenyl)-6-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112930615
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (CID 44525752) is 3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is COc1cccc(Nc2nc(Nc3cccc(C#N)c3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is UCBZKCAHMABGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c1-28-15-7-3-6-14(9-15)25-18-26-16(19(20,21)22)10-17(27-18)24-13-5-2-4-12(8-13)11-23/h2-10H,1H3,(H2,24,25,26,27).
What are the key properties of 3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 385.35 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxyanilino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 44525752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).