4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde

C12H9BrN2O2 — CID 116900212

IUPAC4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde
SMILESCOc1ccc(Br)cc1-c1ccnc(C=O)n1
InChIInChI=1S/C12H9BrN2O2/c1-17-11-3-2-8(13)6-9(11)10-4-5-14-12(7-16)15-10/h2-7H,1H3
InChIKeyMMTSYNCKAVVXSL-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.73
Rot. Bonds3

About 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde

4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde (PubChem CID 116900212) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde
PubChem CID116900212
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde
SMILESCOc1ccc(Br)cc1-c1ccnc(C=O)n1
InChIInChI=1S/C12H9BrN2O2/c1-17-11-3-2-8(13)6-9(11)10-4-5-14-12(7-16)15-10/h2-7H,1H3
InChIKeyMMTSYNCKAVVXSL-UHFFFAOYSA-N
XLogP2.73
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde (CID 116900212) is 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde is COc1ccc(Br)cc1-c1ccnc(C=O)n1.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde?
The InChIKey is MMTSYNCKAVVXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c1-17-11-3-2-8(13)6-9(11)10-4-5-14-12(7-16)15-10/h2-7H,1H3.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde?
4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde has a molecular weight of 293.12 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 116900212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).