4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde

C12H7Cl3N2OS — CID 80726765

IUPAC4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H7Cl3N2OS/c1-6-16-11(15)8(5-18)12(17-6)19-10-4-7(13)2-3-9(10)14/h2-5H,1H3
InChIKeyUPQXEPWULKBPBU-UHFFFAOYSA-N
MW333.63 g/mol
LogP4.71
Rot. Bonds3

About 4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80726765) has the molecular formula C12H7Cl3N2OS and a molecular weight of 333.63 g/mol. Its IUPAC name is 4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
PubChem CID80726765
Molecular FormulaC12H7Cl3N2OS
Molecular Weight333.63 g/mol
Exact Mass331.93
IUPAC Name4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H7Cl3N2OS/c1-6-16-11(15)8(5-18)12(17-6)19-10-4-7(13)2-3-9(10)14/h2-5H,1H3
InChIKeyUPQXEPWULKBPBU-UHFFFAOYSA-N
XLogP4.71
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.63
LogP ≤ 54.71
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-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde (CID 80726765) is 4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Sc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is UPQXEPWULKBPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2OS/c1-6-16-11(15)8(5-18)12(17-6)19-10-4-7(13)2-3-9(10)14/h2-5H,1H3.
What are the key properties of 4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 333.63 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).