N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide

C21H18F3N3O3 — CID 168944480

IUPACN-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide
SMILESCc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C21H18F3N3O3/c1-12-9-14(11-28)10-13(2)18(12)27-20(29)19-25-8-7-16(26-19)15-5-3-4-6-17(15)30-21(22,23)24/h3-10,28H,11H2,1-2H3,(H,27,29)
InChIKeyTVJLIGDRDDOAPL-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.40
Rot. Bonds5

About N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide

N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide (PubChem CID 168944480) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide
PubChem CID168944480
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide
SMILESCc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C21H18F3N3O3/c1-12-9-14(11-28)10-13(2)18(12)27-20(29)19-25-8-7-16(26-19)15-5-3-4-6-17(15)30-21(22,23)24/h3-10,28H,11H2,1-2H3,(H,27,29)
InChIKeyTVJLIGDRDDOAPL-UHFFFAOYSA-N
XLogP4.40
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide (CID 168944480) is N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide is Cc1cc(CO)cc(C)c1NC(=O)c1nccc(-c2ccccc2OC(F)(F)F)n1.
What is the InChIKey of N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide?
The InChIKey is TVJLIGDRDDOAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-12-9-14(11-28)10-13(2)18(12)27-20(29)19-25-8-7-16(26-19)15-5-3-4-6-17(15)30-21(22,23)24/h3-10,28H,11H2,1-2H3,(H,27,29).
What are the key properties of N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide?
N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-2,6-dimethylphenyl]-4-[2-(trifluoromethoxy)phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 168944480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).