5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

C16H12F3N5 — CID 118093083

IUPAC5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESNc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccnc2)c1
InChIInChI=1S/C16H12F3N5/c17-16(18,19)14-3-5-22-15(24-14)23-13-7-11(6-12(20)8-13)10-2-1-4-21-9-10/h1-9H,20H2,(H,22,23,24)
InChIKeyGAKOLZLLGCEKDX-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.88
Rot. Bonds3

About 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 118093083) has the molecular formula C16H12F3N5 and a molecular weight of 331.30 g/mol. Its IUPAC name is 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID118093083
Molecular FormulaC16H12F3N5
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILESNc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccnc2)c1
InChIInChI=1S/C16H12F3N5/c17-16(18,19)14-3-5-22-15(24-14)23-13-7-11(6-12(20)8-13)10-2-1-4-21-9-10/h1-9H,20H2,(H,22,23,24)
InChIKeyGAKOLZLLGCEKDX-UHFFFAOYSA-N
XLogP3.88
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-nitro-5-pyridin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 140674863
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 89118031
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenol
CID 129010750
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methanol
CID 154462205
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 157362414
N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 131735920
N-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]-1,2-oxazol-3-amine
CID 118092648
2-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol
CID 118092767
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethanol
CID 118093033

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (CID 118093083) is 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccnc2)c1.
What is the InChIKey of 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is GAKOLZLLGCEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5/c17-16(18,19)14-3-5-22-15(24-14)23-13-7-11(6-12(20)8-13)10-2-1-4-21-9-10/h1-9H,20H2,(H,22,23,24).
What are the key properties of 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?
5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 331.30 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 118093083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).