3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one

C6H7F3N2O — CID 172778989

IUPAC3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one
SMILESCN1CNC(=O)C=C1C(F)(F)F
InChIInChI=1S/C6H7F3N2O/c1-11-3-10-5(12)2-4(11)6(7,8)9/h2H,3H2,1H3,(H,10,12)
InChIKeyNZPOWEQZDQSSCJ-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.45
Rot. Bonds

About 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one

3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one (PubChem CID 172778989) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one
PubChem CID172778989
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one
SMILESCN1CNC(=O)C=C1C(F)(F)F
InChIInChI=1S/C6H7F3N2O/c1-11-3-10-5(12)2-4(11)6(7,8)9/h2H,3H2,1H3,(H,10,12)
InChIKeyNZPOWEQZDQSSCJ-UHFFFAOYSA-N
XLogP0.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one?
The IUPAC name of 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one (CID 172778989) is 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one.
What is the SMILES notation for 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one?
The canonical SMILES for 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one is CN1CNC(=O)C=C1C(F)(F)F.
What is the InChIKey of 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one?
The InChIKey is NZPOWEQZDQSSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-11-3-10-5(12)2-4(11)6(7,8)9/h2H,3H2,1H3,(H,10,12).
What are the key properties of 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one?
3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one has a molecular weight of 180.13 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethyl)-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 172778989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).