2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C21H17F3N4O — CID 112852063

IUPAC2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H17F3N4O/c1-2-11-25-18-13-17(27-19(28-18)14-7-4-3-5-8-14)20(29)26-16-10-6-9-15(12-16)21(22,23)24/h2-10,12-13H,1,11H2,(H,26,29)(H,25,27,28)
InChIKeyKKPRPQVLCBWJTC-UHFFFAOYSA-N
MW398.39 g/mol
LogP5.01
Rot. Bonds6

About 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 112852063) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID112852063
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H17F3N4O/c1-2-11-25-18-13-17(27-19(28-18)14-7-4-3-5-8-14)20(29)26-16-10-6-9-15(12-16)21(22,23)24/h2-10,12-13H,1,11H2,(H,26,29)(H,25,27,28)
InChIKeyKKPRPQVLCBWJTC-UHFFFAOYSA-N
XLogP5.01
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.01
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-diphenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852023
N-(3-chloro-4-fluorophenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852048
N-(3-chloro-4-methylphenyl)-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852047
2-phenyl-N-(4-propan-2-yloxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852058
N-[(2-chlorophenyl)methyl]-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112851986
N-butan-2-yl-2-phenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112851959
N-(3-acetamidophenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851324
6-(tert-butylamino)-N-(3-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112854283
N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 3443963
N-(3-acetylphenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851322
N-(3-fluorophenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853177
6-(tert-butylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109373720

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 112852063) is 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is C=CCNc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is KKPRPQVLCBWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-2-11-25-18-13-17(27-19(28-18)14-7-4-3-5-8-14)20(29)26-16-10-6-9-15(12-16)21(22,23)24/h2-10,12-13H,1,11H2,(H,26,29)(H,25,27,28).
What are the key properties of 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(prop-2-enylamino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 112852063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).