N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide

C20H17F3N4O — CID 109347229

IUPACN-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
SMILESCc1cccc(CNC(=O)c2cc(Nc3ccccc3C(F)(F)F)ncn2)c1
InChIInChI=1S/C20H17F3N4O/c1-13-5-4-6-14(9-13)11-24-19(28)17-10-18(26-12-25-17)27-16-8-3-2-7-15(16)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyCITLJFVPIIFVGV-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.48
Rot. Bonds5

About N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide

N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide (PubChem CID 109347229) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
PubChem CID109347229
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC NameN-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
SMILESCc1cccc(CNC(=O)c2cc(Nc3ccccc3C(F)(F)F)ncn2)c1
InChIInChI=1S/C20H17F3N4O/c1-13-5-4-6-14(9-13)11-24-19(28)17-10-18(26-12-25-17)27-16-8-3-2-7-15(16)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyCITLJFVPIIFVGV-UHFFFAOYSA-N
XLogP4.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109347230
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
6-(2-tert-butylanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348193
6-(2-chloroanilino)-N-[2-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109358063
4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 157090160
N-[(3-methylphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108945642
6-(2,3-dimethylanilino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347442
6-(cyclopentylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109341214
6-(cyclohexylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109341823
N-benzyl-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109346679
methyl 6-[(3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
CID 118410954
6-(2-methylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109350032

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide (CID 109347229) is N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide is Cc1cccc(CNC(=O)c2cc(Nc3ccccc3C(F)(F)F)ncn2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
The InChIKey is CITLJFVPIIFVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-13-5-4-6-14(9-13)11-24-19(28)17-10-18(26-12-25-17)27-16-8-3-2-7-15(16)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide?
N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide has a molecular weight of 386.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109347229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).