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

C21H18F3N3O2 — CID 53080240

IUPACN-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C21H18F3N3O2/c1-13-18(20(28)26-11-14-3-9-17(29-2)10-4-14)12-25-19(27-13)15-5-7-16(8-6-15)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyKODCVPJDJNOGPN-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.41
Rot. Bonds5

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

N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 53080240) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID53080240
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C21H18F3N3O2/c1-13-18(20(28)26-11-14-3-9-17(29-2)10-4-14)12-25-19(27-13)15-5-7-16(8-6-15)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyKODCVPJDJNOGPN-UHFFFAOYSA-N
XLogP4.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080233
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 100801872
4-methyl-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 110852258
2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 53152267
2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
N-(2-ethoxyphenyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080271
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
CID 53080400
2-methoxy-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 11420595
N-[(4-methoxyphenyl)methyl]-6-methyl-4-(methylamino)pyridine-3-carboxamide
CID 81239365
N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
CID 101449414
N-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxamide
CID 20959741
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (CID 53080240) is N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is COc1ccc(CNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is KODCVPJDJNOGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-13-18(20(28)26-11-14-3-9-17(29-2)10-4-14)12-25-19(27-13)15-5-7-16(8-6-15)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,26,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 53080240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).