3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one

C12H10F3N3O — CID 154206202

IUPAC3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one
SMILESCn1c(Nc2ccc(C(F)(F)F)cc2)nccc1=O
InChIInChI=1S/C12H10F3N3O/c1-18-10(19)6-7-16-11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-7H,1H3,(H,16,17)
InChIKeyOSKJVSGRWXKOEY-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.54
Rot. Bonds2

About 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one

3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one (PubChem CID 154206202) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one
PubChem CID154206202
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one
SMILESCn1c(Nc2ccc(C(F)(F)F)cc2)nccc1=O
InChIInChI=1S/C12H10F3N3O/c1-18-10(19)6-7-16-11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-7H,1H3,(H,16,17)
InChIKeyOSKJVSGRWXKOEY-UHFFFAOYSA-N
XLogP2.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one (CID 154206202) is 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one is Cn1c(Nc2ccc(C(F)(F)F)cc2)nccc1=O.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one?
The InChIKey is OSKJVSGRWXKOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-18-10(19)6-7-16-11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-7H,1H3,(H,16,17).
What are the key properties of 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one?
3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one has a molecular weight of 269.23 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethyl)anilino]pyrimidin-4-one is sourced from PubChem (CID 154206202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).