7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one

C9H9F3N2O — CID 59284210

IUPAC3-methyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESCC1=C(N=C2CCCN2C1=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-5-7(9(10,11)12)13-6-3-2-4-14(6)8(5)15/h2-4H2,1H3
InChIKeyKBNWPSVZATULGJ-UHFFFAOYSA-N
MW218.18 g/mol
LogP0.80
Rot. Bonds

About 7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one

7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one (PubChem CID 59284210) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one
PubChem CID59284210
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name3-methyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESCC1=C(N=C2CCCN2C1=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-5-7(9(10,11)12)13-6-3-2-4-14(6)8(5)15/h2-4H2,1H3
InChIKeyKBNWPSVZATULGJ-UHFFFAOYSA-N
XLogP0.80
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity381

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one?
The IUPAC name of 7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one (CID 59284210) is 3-methyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one?
The canonical SMILES for 7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one is CC1=C(N=C2CCCN2C1=O)C(F)(F)F.
What is the InChIKey of 7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one?
The InChIKey is KBNWPSVZATULGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-5-7(9(10,11)12)13-6-3-2-4-14(6)8(5)15/h2-4H2,1H3.
What are the key properties of 7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one?
7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one has a molecular weight of 218.18 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydro-3-methyl-2-(trifluoromethyl)pyrrolo[1,2-alpha]pyrimidin-4(6H)-one is sourced from PubChem (CID 59284210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).