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

C29H26F3N5O2 — CID 144667921

IUPACformamide;4-(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.NC=O
InChIInChI=1S/C28H23F3N4O.CH3NO/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;2-1-3/h4-15,18H,1-3H3,(H,33,34,35);1H,(H2,2,3)
InChIKeyJQIKXAQFLDORJQ-UHFFFAOYSA-N
MW533.55 g/mol
LogP6.29
Rot. Bonds6

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

formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile (PubChem CID 144667921) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Nameformamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile
PubChem CID144667921
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Nameformamide;4-(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.NC=O
InChIInChI=1S/C28H23F3N4O.CH3NO/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;2-1-3/h4-15,18H,1-3H3,(H,33,34,35);1H,(H2,2,3)
InChIKeyJQIKXAQFLDORJQ-UHFFFAOYSA-N
XLogP6.29
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile
CID 144667922
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
N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 158307221
2-amino-6-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3369928
(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
CID 11603261
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 127037314
1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea
CID 68825785
6-(3-methoxyphenyl)-2-methyl-N-(1-phenylethyl)pyrimidin-4-amine
CID 175167535
6-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 78076645
4-(2-pyridin-2-ylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87589099

Frequently Asked Questions

What is the IUPAC name of formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile?
The IUPAC name of formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile (CID 144667921) is formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile.
What is the SMILES notation for formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile?
The canonical SMILES for formamide;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.NC=O.
What is the InChIKey of formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile?
The InChIKey is JQIKXAQFLDORJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O.CH3NO/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;2-1-3/h4-15,18H,1-3H3,(H,33,34,35);1H,(H2,2,3).
What are the key properties of formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile?
formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile has a molecular weight of 533.55 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;4-(3-methoxy-4-methylphenyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 144667921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).