4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one

C10H8F3N3O — CID 91927049

IUPAC4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCn1cccc1-c1cc(C(F)(F)F)[nH]c(=O)n1
InChIInChI=1S/C10H8F3N3O/c1-16-4-2-3-7(16)6-5-8(10(11,12)13)15-9(17)14-6/h2-5H,1H3,(H,14,15,17)
InChIKeySDIDLHDWARRUNG-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.79
Rot. Bonds1

About 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 91927049) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID91927049
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCn1cccc1-c1cc(C(F)(F)F)[nH]c(=O)n1
InChIInChI=1S/C10H8F3N3O/c1-16-4-2-3-7(16)6-5-8(10(11,12)13)15-9(17)14-6/h2-5H,1H3,(H,14,15,17)
InChIKeySDIDLHDWARRUNG-UHFFFAOYSA-N
XLogP1.79
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 91927049) is 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one is Cn1cccc1-c1cc(C(F)(F)F)[nH]c(=O)n1.
What is the InChIKey of 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is SDIDLHDWARRUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c1-16-4-2-3-7(16)6-5-8(10(11,12)13)15-9(17)14-6/h2-5H,1H3,(H,14,15,17).
What are the key properties of 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 243.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrol-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 91927049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).