5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

C12H3Br2F6N3O3 — CID 152574784

IUPAC5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(C(F)(F)F)ncn1-c1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H3Br2F6N3O3/c13-5-1-4(11(15,16)17)2-6(23(25)26)8(5)22-3-21-9(12(18,19)20)7(14)10(22)24/h1-3H
InChIKeyYSGBDDQESIYKCF-UHFFFAOYSA-N
MW510.97 g/mol
LogP4.70
Rot. Bonds2

About 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 152574784) has the molecular formula C12H3Br2F6N3O3 and a molecular weight of 510.97 g/mol. Its IUPAC name is 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID152574784
Molecular FormulaC12H3Br2F6N3O3
Molecular Weight510.97 g/mol
Exact Mass508.84
IUPAC Name5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(C(F)(F)F)ncn1-c1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H3Br2F6N3O3/c13-5-1-4(11(15,16)17)2-6(23(25)26)8(5)22-3-21-9(12(18,19)20)7(14)10(22)24/h1-3H
InChIKeyYSGBDDQESIYKCF-UHFFFAOYSA-N
XLogP4.70
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.97
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 152574784) is 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1c(Br)c(C(F)(F)F)ncn1-c1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is YSGBDDQESIYKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Br2F6N3O3/c13-5-1-4(11(15,16)17)2-6(23(25)26)8(5)22-3-21-9(12(18,19)20)7(14)10(22)24/h1-3H.
What are the key properties of 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 510.97 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 152574784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).