2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde

C13H11BrN2OS — CID 66144495

IUPAC2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde
SMILESCc1cc(C=O)nc(CSc2ccccc2Br)n1
InChIInChI=1S/C13H11BrN2OS/c1-9-6-10(7-17)16-13(15-9)8-18-12-5-3-2-4-11(12)14/h2-7H,8H2,1H3
InChIKeyZXXWRLXBGUPEFW-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.65
Rot. Bonds4

About 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde

2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde (PubChem CID 66144495) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde
PubChem CID66144495
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde
SMILESCc1cc(C=O)nc(CSc2ccccc2Br)n1
InChIInChI=1S/C13H11BrN2OS/c1-9-6-10(7-17)16-13(15-9)8-18-12-5-3-2-4-11(12)14/h2-7H,8H2,1H3
InChIKeyZXXWRLXBGUPEFW-UHFFFAOYSA-N
XLogP3.65
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde (CID 66144495) is 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde is Cc1cc(C=O)nc(CSc2ccccc2Br)n1.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde?
The InChIKey is ZXXWRLXBGUPEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-9-6-10(7-17)16-13(15-9)8-18-12-5-3-2-4-11(12)14/h2-7H,8H2,1H3.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde?
2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde has a molecular weight of 323.22 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 66144495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).