4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one

C9H8BrF3N4O — CID 142746843

IUPAC4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one
SMILESO=C1CN(c2ncc(Br)c(C(F)(F)F)n2)CCN1
InChIInChI=1S/C9H8BrF3N4O/c10-5-3-15-8(16-7(5)9(11,12)13)17-2-1-14-6(18)4-17/h3H,1-2,4H2,(H,14,18)
InChIKeyRQQYELMWFGJXHF-UHFFFAOYSA-N
MW325.09 g/mol
LogP1.19
Rot. Bonds1

About 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one

4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one (PubChem CID 142746843) has the molecular formula C9H8BrF3N4O and a molecular weight of 325.09 g/mol. Its IUPAC name is 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one
PubChem CID142746843
Molecular FormulaC9H8BrF3N4O
Molecular Weight325.09 g/mol
Exact Mass323.98
IUPAC Name4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one
SMILESO=C1CN(c2ncc(Br)c(C(F)(F)F)n2)CCN1
InChIInChI=1S/C9H8BrF3N4O/c10-5-3-15-8(16-7(5)9(11,12)13)17-2-1-14-6(18)4-17/h3H,1-2,4H2,(H,14,18)
InChIKeyRQQYELMWFGJXHF-UHFFFAOYSA-N
XLogP1.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.09
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one (CID 142746843) is 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one is O=C1CN(c2ncc(Br)c(C(F)(F)F)n2)CCN1.
What is the InChIKey of 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one?
The InChIKey is RQQYELMWFGJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N4O/c10-5-3-15-8(16-7(5)9(11,12)13)17-2-1-14-6(18)4-17/h3H,1-2,4H2,(H,14,18).
What are the key properties of 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one?
4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one has a molecular weight of 325.09 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 142746843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).