methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate

C13H10F3N3O2 — CID 2808192

IUPACmethyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c1-21-11(20)9-7-17-12(19-10(9)13(14,15)16)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,17,18,19)
InChIKeyZUFZISUYDDEHPZ-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.03
Rot. Bonds3

About methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808192) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808192
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Namemethyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c1-21-11(20)9-7-17-12(19-10(9)13(14,15)16)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,17,18,19)
InChIKeyZUFZISUYDDEHPZ-UHFFFAOYSA-N
XLogP3.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808192) is methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is ZUFZISUYDDEHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-21-11(20)9-7-17-12(19-10(9)13(14,15)16)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,17,18,19).
What are the key properties of methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 297.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).