2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

C10H12F3N3O — CID 136951448

IUPAC2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCC(C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C10H12F3N3O/c1-6-14-8(4-9(17)15-6)16-3-2-7(5-16)10(11,12)13/h4,7H,2-3,5H2,1H3,(H,14,15,17)
InChIKeyRMSREAUVVLFRPW-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.47
Rot. Bonds1

About 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136951448) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136951448
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCC(C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C10H12F3N3O/c1-6-14-8(4-9(17)15-6)16-3-2-7(5-16)10(11,12)13/h4,7H,2-3,5H2,1H3,(H,14,15,17)
InChIKeyRMSREAUVVLFRPW-UHFFFAOYSA-N
XLogP1.47
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(propylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802783
2-methyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819404
4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136949005
2-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956171
4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956173
2-methyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956608
2-methyl-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957049
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957546
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136957580
2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957958
2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957961
2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957964

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 136951448) is 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is Cc1nc(N2CCC(C(F)(F)F)C2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is RMSREAUVVLFRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-6-14-8(4-9(17)15-6)16-3-2-7(5-16)10(11,12)13/h4,7H,2-3,5H2,1H3,(H,14,15,17).
What are the key properties of 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 247.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136951448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).