2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde

C11H5BrF2N2O — CID 107540895

IUPAC2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2ccc(F)c(F)c2Br)n1
InChIInChI=1S/C11H5BrF2N2O/c12-9-7(1-2-8(13)10(9)14)11-15-4-3-6(5-17)16-11/h1-5H
InChIKeyYSGJXCCXORUGTM-UHFFFAOYSA-N
MW299.07 g/mol
LogP3.00
Rot. Bonds2

About 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde

2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde (PubChem CID 107540895) has the molecular formula C11H5BrF2N2O and a molecular weight of 299.07 g/mol. Its IUPAC name is 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde
PubChem CID107540895
Molecular FormulaC11H5BrF2N2O
Molecular Weight299.07 g/mol
Exact Mass297.96
IUPAC Name2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2ccc(F)c(F)c2Br)n1
InChIInChI=1S/C11H5BrF2N2O/c12-9-7(1-2-8(13)10(9)14)11-15-4-3-6(5-17)16-11/h1-5H
InChIKeyYSGJXCCXORUGTM-UHFFFAOYSA-N
XLogP3.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.07
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde (CID 107540895) is 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde is O=Cc1ccnc(-c2ccc(F)c(F)c2Br)n1.
What is the InChIKey of 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde?
The InChIKey is YSGJXCCXORUGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF2N2O/c12-9-7(1-2-8(13)10(9)14)11-15-4-3-6(5-17)16-11/h1-5H.
What are the key properties of 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde?
2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde has a molecular weight of 299.07 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4-difluorophenyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 107540895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).