5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one

C14H11BrF2N2O — CID 137012840

IUPAC5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cccc(C(F)F)c2)nc(C2CC2)c1Br
InChIInChI=1S/C14H11BrF2N2O/c15-10-11(7-4-5-7)18-13(19-14(10)20)9-3-1-2-8(6-9)12(16)17/h1-3,6-7,12H,4-5H2,(H,18,19,20)
InChIKeyOWAVGNHVAUKVJT-UHFFFAOYSA-N
MW341.16 g/mol
LogP4.01
Rot. Bonds3

About 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one

5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 137012840) has the molecular formula C14H11BrF2N2O and a molecular weight of 341.16 g/mol. Its IUPAC name is 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID137012840
Molecular FormulaC14H11BrF2N2O
Molecular Weight341.16 g/mol
Exact Mass340.00
IUPAC Name5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cccc(C(F)F)c2)nc(C2CC2)c1Br
InChIInChI=1S/C14H11BrF2N2O/c15-10-11(7-4-5-7)18-13(19-14(10)20)9-3-1-2-8(6-9)12(16)17/h1-3,6-7,12H,4-5H2,(H,18,19,20)
InChIKeyOWAVGNHVAUKVJT-UHFFFAOYSA-N
XLogP4.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 137012840) is 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2cccc(C(F)F)c2)nc(C2CC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is OWAVGNHVAUKVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O/c15-10-11(7-4-5-7)18-13(19-14(10)20)9-3-1-2-8(6-9)12(16)17/h1-3,6-7,12H,4-5H2,(H,18,19,20).
What are the key properties of 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one?
5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 341.16 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137012840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).