N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C19H13F3N4 — CID 131735920

IUPACN-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC#Cc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C19H13F3N4/c1-3-15-5-4-13(11-24-15)14-8-12(2)9-16(10-14)25-18-23-7-6-17(26-18)19(20,21)22/h1,4-11H,2H3,(H,23,25,26)
InChIKeyQJWHKAZWKMYPSJ-UHFFFAOYSA-N
MW354.34 g/mol
LogP4.59
Rot. Bonds3

About N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 131735920) has the molecular formula C19H13F3N4 and a molecular weight of 354.34 g/mol. Its IUPAC name is N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID131735920
Molecular FormulaC19H13F3N4
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC NameN-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC#Cc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C19H13F3N4/c1-3-15-5-4-13(11-24-15)14-8-12(2)9-16(10-14)25-18-23-7-6-17(26-18)19(20,21)22/h1,4-11H,2H3,(H,23,25,26)
InChIKeyQJWHKAZWKMYPSJ-UHFFFAOYSA-N
XLogP4.59
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethanol
CID 118093033
2-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol
CID 118092767
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol
CID 118092822
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
CID 118093003
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea
CID 135221265
(2S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
CID 72705402
2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid
CID 123861427
(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
CID 135221211
N-ethyl-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092667

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 131735920) is N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is C#Cc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1.
What is the InChIKey of N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QJWHKAZWKMYPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4/c1-3-15-5-4-13(11-24-15)14-8-12(2)9-16(10-14)25-18-23-7-6-17(26-18)19(20,21)22/h1,4-11H,2H3,(H,23,25,26).
What are the key properties of N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 354.34 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 131735920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).