4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one

C12H18F2N4O — CID 154781909

IUPAC4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one
SMILESCCC1CN(c2cc(=O)[nH]cn2)CCN1CC(F)F
InChIInChI=1S/C12H18F2N4O/c1-2-9-6-18(4-3-17(9)7-10(13)14)11-5-12(19)16-8-15-11/h5,8-10H,2-4,6-7H2,1H3,(H,15,16,19)
InChIKeyKVHIJPMYNJDUEK-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.94
Rot. Bonds4

About 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one

4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 154781909) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID154781909
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one
SMILESCCC1CN(c2cc(=O)[nH]cn2)CCN1CC(F)F
InChIInChI=1S/C12H18F2N4O/c1-2-9-6-18(4-3-17(9)7-10(13)14)11-5-12(19)16-8-15-11/h5,8-10H,2-4,6-7H2,1H3,(H,15,16,19)
InChIKeyKVHIJPMYNJDUEK-UHFFFAOYSA-N
XLogP0.94
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-Aminopiperidin-1-yl)-3,4-dihydropyrimidin-4-one dihydrochloride
CID 139026488
6-piperazin-1-yl-3H-pyrimidin-4-one
CID 136102540
3-Methyl-2-piperazin-1-yl-6-trifluoromethyl-3H-pyrimidin-4-one
CID 97619979
2-[(3S)-3-aminopiperidin-1-yl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 97619981
2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 97619982
2-(3-Aminopiperidin-1-yl)-3-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 102549309
4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728230
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728238
2-[3-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741334
2-[3-(4-ethylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741344
2-(4-propylpiperazin-1-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741369
2-(2-piperidin-1-ylethylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741375

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one (CID 154781909) is 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one is CCC1CN(c2cc(=O)[nH]cn2)CCN1CC(F)F.
What is the InChIKey of 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is KVHIJPMYNJDUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-2-9-6-18(4-3-17(9)7-10(13)14)11-5-12(19)16-8-15-11/h5,8-10H,2-4,6-7H2,1H3,(H,15,16,19).
What are the key properties of 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one?
4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 272.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154781909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).