4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde

C9H7ClN4OS — CID 66367795

IUPAC4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde
SMILESCn1ccnc1Sc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H7ClN4OS/c1-14-3-2-11-9(14)16-8-6(4-15)7(10)12-5-13-8/h2-5H,1H3
InChIKeyGPJLZUBYFSAMIC-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.83
Rot. Bonds3

About 4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde

4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde (PubChem CID 66367795) has the molecular formula C9H7ClN4OS and a molecular weight of 254.70 g/mol. Its IUPAC name is 4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde
PubChem CID66367795
Molecular FormulaC9H7ClN4OS
Molecular Weight254.70 g/mol
Exact Mass254.00
IUPAC Name4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde
SMILESCn1ccnc1Sc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H7ClN4OS/c1-14-3-2-11-9(14)16-8-6(4-15)7(10)12-5-13-8/h2-5H,1H3
InChIKeyGPJLZUBYFSAMIC-UHFFFAOYSA-N
XLogP1.83
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde (CID 66367795) is 4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde is Cn1ccnc1Sc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde?
The InChIKey is GPJLZUBYFSAMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS/c1-14-3-2-11-9(14)16-8-6(4-15)7(10)12-5-13-8/h2-5H,1H3.
What are the key properties of 4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde?
4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde has a molecular weight of 254.70 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 66367795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).