4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde

C11H6BrClN2OS — CID 66366965

IUPAC4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1Sc1ccc(Br)cc1
InChIInChI=1S/C11H6BrClN2OS/c12-7-1-3-8(4-2-7)17-11-9(5-16)10(13)14-6-15-11/h1-6H
InChIKeyQEGYKBUXTNHCBK-UHFFFAOYSA-N
MW329.61 g/mol
LogP3.86
Rot. Bonds3

About 4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde

4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde (PubChem CID 66366965) has the molecular formula C11H6BrClN2OS and a molecular weight of 329.61 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde
PubChem CID66366965
Molecular FormulaC11H6BrClN2OS
Molecular Weight329.61 g/mol
Exact Mass327.91
IUPAC Name4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1Sc1ccc(Br)cc1
InChIInChI=1S/C11H6BrClN2OS/c12-7-1-3-8(4-2-7)17-11-9(5-16)10(13)14-6-15-11/h1-6H
InChIKeyQEGYKBUXTNHCBK-UHFFFAOYSA-N
XLogP3.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.61
LogP ≤ 53.86
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-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde (CID 66366965) is 4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1Sc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is QEGYKBUXTNHCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClN2OS/c12-7-1-3-8(4-2-7)17-11-9(5-16)10(13)14-6-15-11/h1-6H.
What are the key properties of 4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde?
4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 329.61 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).