N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

C21H18F3N3O3 — CID 53080233

IUPACN-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C)cc(OC)c1
InChIInChI=1S/C21H18F3N3O3/c1-12-18(20(28)27-15-8-16(29-2)10-17(9-15)30-3)11-25-19(26-12)13-4-6-14(7-5-13)21(22,23)24/h4-11H,1-3H3,(H,27,28)
InChIKeyFGCDVBCTIATZDB-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.74
Rot. Bonds5

About N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 53080233) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID53080233
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C)cc(OC)c1
InChIInChI=1S/C21H18F3N3O3/c1-12-18(20(28)27-15-8-16(29-2)10-17(9-15)30-3)11-25-19(26-12)13-4-6-14(7-5-13)21(22,23)24/h4-11H,1-3H3,(H,27,28)
InChIKeyFGCDVBCTIATZDB-UHFFFAOYSA-N
XLogP4.74
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 100801872
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080240
N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080271
N-(3,4-dimethoxyphenyl)-4-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
CID 53080300
N-[4-(diethylamino)-2-methylphenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080279
2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
N-(3-methoxyphenyl)-2-(4-methoxyphenyl)-4-pyridin-4-ylpyrimidine-5-carboxamide
CID 53143637
N-(3-methoxyphenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31853978
4-methyl-2-phenyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080350
N,2-bis(4-methoxyphenyl)-4-pyridin-4-ylpyrimidine-5-carboxamide
CID 53143638
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methoxybenzamide
CID 2328696
N-(3-acetamidophenyl)-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 96596105

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (CID 53080233) is N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is COc1cc(NC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is FGCDVBCTIATZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-12-18(20(28)27-15-8-16(29-2)10-17(9-15)30-3)11-25-19(26-12)13-4-6-14(7-5-13)21(22,23)24/h4-11H,1-3H3,(H,27,28).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 53080233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).