4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride

C9H14Cl2F2N4O — CID 155941200

IUPAC4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride
SMILESCl.Cl.O=c1cc(C(F)F)nc(N2CCNCC2)[nH]1
InChIInChI=1S/C9H12F2N4O.2ClH/c10-8(11)6-5-7(16)14-9(13-6)15-3-1-12-2-4-15;;/h5,8,12H,1-4H2,(H,13,14,16);2*1H
InChIKeyLBMKPMDAETYTMA-UHFFFAOYSA-N
MW303.14 g/mol
LogP0.96
Rot. Bonds2

About 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride

4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 155941200) has the molecular formula C9H14Cl2F2N4O and a molecular weight of 303.14 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride
PubChem CID155941200
Molecular FormulaC9H14Cl2F2N4O
Molecular Weight303.14 g/mol
Exact Mass302.05
IUPAC Name4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride
SMILESCl.Cl.O=c1cc(C(F)F)nc(N2CCNCC2)[nH]1
InChIInChI=1S/C9H12F2N4O.2ClH/c10-8(11)6-5-7(16)14-9(13-6)15-3-1-12-2-4-15;;/h5,8,12H,1-4H2,(H,13,14,16);2*1H
InChIKeyLBMKPMDAETYTMA-UHFFFAOYSA-N
XLogP0.96
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride (CID 155941200) is 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride is Cl.Cl.O=c1cc(C(F)F)nc(N2CCNCC2)[nH]1.
What is the InChIKey of 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is LBMKPMDAETYTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O.2ClH/c10-8(11)6-5-7(16)14-9(13-6)15-3-1-12-2-4-15;;/h5,8,12H,1-4H2,(H,13,14,16);2*1H.
What are the key properties of 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride?
4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 303.14 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-piperazin-1-yl-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 155941200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).