2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C20H21F3N4O — CID 109299424

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccnc(NCCC2=CCCCC2)n1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)15-8-4-5-9-16(15)26-18(28)17-11-13-25-19(27-17)24-12-10-14-6-2-1-3-7-14/h4-6,8-9,11,13H,1-3,7,10,12H2,(H,26,28)(H,24,25,27)
InChIKeyGHJVAEQPGOPJJW-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.05
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 109299424) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID109299424
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccnc(NCCC2=CCCCC2)n1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)15-8-4-5-9-16(15)26-18(28)17-11-13-25-19(27-17)24-12-10-14-6-2-1-3-7-14/h4-6,8-9,11,13H,1-3,7,10,12H2,(H,26,28)(H,24,25,27)
InChIKeyGHJVAEQPGOPJJW-UHFFFAOYSA-N
XLogP5.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109299566
2-[2-(cyclohexen-1-yl)ethylamino]-N-(2,3-dimethylphenyl)pyrimidine-4-carboxamide
CID 109299391
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112885487
N-(4-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299408
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109299415
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109299371
N-(4-cyanophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299453
N-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109299485
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109299417
2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
CID 109296312
2-(furan-2-ylmethylamino)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109303361
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109299423

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 109299424) is 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1ccnc(NCCC2=CCCCC2)n1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is GHJVAEQPGOPJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c21-20(22,23)15-8-4-5-9-16(15)26-18(28)17-11-13-25-19(27-17)24-12-10-14-6-2-1-3-7-14/h4-6,8-9,11,13H,1-3,7,10,12H2,(H,26,28)(H,24,25,27).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109299424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).