4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile

C28H23F3N4O — CID 144667922

IUPAC4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile
SMILESCOc1cc(-c2cc(NC(C)c3cccc(-c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1C
InChIInChI=1S/C28H23F3N4O/c1-17-10-11-22(14-25(17)36-3)24-15-26(35-27(16-32)34-24)33-18(2)19-6-4-7-20(12-19)21-8-5-9-23(13-21)28(29,30)31/h4-15,18H,1-3H3,(H,33,34,35)
InChIKeyACVUJTHCVOCABM-UHFFFAOYSA-N
MW488.51 g/mol
LogP7.19
Rot. Bonds6

About 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile

4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile (PubChem CID 144667922) has the molecular formula C28H23F3N4O and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile
PubChem CID144667922
Molecular FormulaC28H23F3N4O
Molecular Weight488.51 g/mol
Exact Mass488.18
IUPAC Name4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile
SMILESCOc1cc(-c2cc(NC(C)c3cccc(-c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1C
InChIInChI=1S/C28H23F3N4O/c1-17-10-11-22(14-25(17)36-3)24-15-26(35-27(16-32)34-24)33-18(2)19-6-4-7-20(12-19)21-8-5-9-23(13-21)28(29,30)31/h4-15,18H,1-3H3,(H,33,34,35)
InChIKeyACVUJTHCVOCABM-UHFFFAOYSA-N
XLogP7.19
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile
CID 144667921
N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 137017531
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
4-[2-(2-methylpropylamino)ethoxy]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 90971200
6-(3-methoxy-4-methylphenyl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977939
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 127037314
N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 158307221
6-(3-methoxyphenyl)-2-methyl-N-(1-phenylethyl)pyrimidin-4-amine
CID 175167535
2-amino-6-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3369928
6-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 78076645
6-(1-benzofuran-5-yl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 127035529
(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
CID 11603261

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile (CID 144667922) is 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile is COc1cc(-c2cc(NC(C)c3cccc(-c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1C.
What is the InChIKey of 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile?
The InChIKey is ACVUJTHCVOCABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O/c1-17-10-11-22(14-25(17)36-3)24-15-26(35-27(16-32)34-24)33-18(2)19-6-4-7-20(12-19)21-8-5-9-23(13-21)28(29,30)31/h4-15,18H,1-3H3,(H,33,34,35).
What are the key properties of 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile?
4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile has a molecular weight of 488.51 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 144667922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).