N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

C21H18F3N3O2 — CID 53080271

IUPACN-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1NC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C21H18F3N3O2/c1-3-29-18-7-5-4-6-17(18)27-20(28)16-12-25-19(26-13(16)2)14-8-10-15(11-9-14)21(22,23)24/h4-12H,3H2,1-2H3,(H,27,28)
InChIKeyWYTBOSJFDPHBJP-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.12
Rot. Bonds5

About N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 53080271) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID53080271
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCCOc1ccccc1NC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C21H18F3N3O2/c1-3-29-18-7-5-4-6-17(18)27-20(28)16-12-25-19(26-13(16)2)14-8-10-15(11-9-14)21(22,23)24/h4-12H,3H2,1-2H3,(H,27,28)
InChIKeyWYTBOSJFDPHBJP-UHFFFAOYSA-N
XLogP5.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080279
4-methyl-2-phenyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080350
N-[2-(2-ethoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112998798
N-(2-ethoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 51049781
N-(2-ethoxyphenyl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 26843723
ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate
CID 53080370
N-(2-ethoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 7935075
N-(2-ethoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 42352848
N-(2-ethoxyphenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 9192368
N-(2-phenylmethoxyphenyl)-4-(trifluoromethyl)benzamide
CID 141040203
N-(2-ethoxyphenyl)-2-iodobenzamide
CID 996130
N-(2-ethoxyphenyl)-2,3-difluoropyridine-4-carboxamide
CID 105380223

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (CID 53080271) is N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is CCOc1ccccc1NC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is WYTBOSJFDPHBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-3-29-18-7-5-4-6-17(18)27-20(28)16-12-25-19(26-13(16)2)14-8-10-15(11-9-14)21(22,23)24/h4-12H,3H2,1-2H3,(H,27,28).
What are the key properties of N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 53080271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).