2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one

C13H13BrF2N6O — CID 163343945

IUPAC2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)F)nc(N2CCN(c3ncc(Br)cn3)CC2)[nH]1
InChIInChI=1S/C13H13BrF2N6O/c14-8-6-17-12(18-7-8)21-1-3-22(4-2-21)13-19-9(11(15)16)5-10(23)20-13/h5-7,11H,1-4H2,(H,19,20,23)
InChIKeyWJIUNTWGCBZPOW-UHFFFAOYSA-N
MW387.19 g/mol
LogP1.59
Rot. Bonds3

About 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one

2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one (PubChem CID 163343945) has the molecular formula C13H13BrF2N6O and a molecular weight of 387.19 g/mol. Its IUPAC name is 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one
PubChem CID163343945
Molecular FormulaC13H13BrF2N6O
Molecular Weight387.19 g/mol
Exact Mass386.03
IUPAC Name2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)F)nc(N2CCN(c3ncc(Br)cn3)CC2)[nH]1
InChIInChI=1S/C13H13BrF2N6O/c14-8-6-17-12(18-7-8)21-1-3-22(4-2-21)13-19-9(11(15)16)5-10(23)20-13/h5-7,11H,1-4H2,(H,19,20,23)
InChIKeyWJIUNTWGCBZPOW-UHFFFAOYSA-N
XLogP1.59
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one (CID 163343945) is 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)F)nc(N2CCN(c3ncc(Br)cn3)CC2)[nH]1.
What is the InChIKey of 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is WJIUNTWGCBZPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N6O/c14-8-6-17-12(18-7-8)21-1-3-22(4-2-21)13-19-9(11(15)16)5-10(23)20-13/h5-7,11H,1-4H2,(H,19,20,23).
What are the key properties of 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 387.19 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-(difluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 163343945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).