2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one

C11H15F3N4O — CID 136957807

IUPAC2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(CC(F)(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C11H15F3N4O/c1-8-15-9(6-10(19)16-8)18-4-2-17(3-5-18)7-11(12,13)14/h6H,2-5,7H2,1H3,(H,15,16,19)
InChIKeyMLIHITPKUQUUOR-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.76
Rot. Bonds2

About 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one

2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136957807) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID136957807
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(CC(F)(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C11H15F3N4O/c1-8-15-9(6-10(19)16-8)18-4-2-17(3-5-18)7-11(12,13)14/h6H,2-5,7H2,1H3,(H,15,16,19)
InChIKeyMLIHITPKUQUUOR-UHFFFAOYSA-N
XLogP0.76
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-6-(4-methyl-1-piperazinyl)-4(3h)-pyrimidinone
CID 135897837
2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135644916
2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135762395
2-(piperazin-1-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136130860
2-(1-piperazin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136130868
4-(difluoromethyl)-2-(piperazin-1-ylmethyl)-1H-pyrimidin-6-one
CID 136171493
2-{[4-(Prop-2-yn-1-yl)piperazin-1-yl]methyl}-6-(trifluoromethyl)pyrimidin-4-ol
CID 136262854
4-piperazin-1-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136327232
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136728229
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
2-methyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819404

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 136957807) is 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one is Cc1nc(N2CCN(CC(F)(F)F)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is MLIHITPKUQUUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c1-8-15-9(6-10(19)16-8)18-4-2-17(3-5-18)7-11(12,13)14/h6H,2-5,7H2,1H3,(H,15,16,19).
What are the key properties of 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 276.26 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).