4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde

C9H7ClN4OS — CID 107780792

IUPAC4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2ncc[nH]2)n1
InChIInChI=1S/C9H7ClN4OS/c1-5-13-7(10)6(4-15)8(14-5)16-9-11-2-3-12-9/h2-4H,1H3,(H,11,12)
InChIKeyDZOBVXWLDBTVDF-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.13
Rot. Bonds3

About 4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 107780792) has the molecular formula C9H7ClN4OS and a molecular weight of 254.70 g/mol. Its IUPAC name is 4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde
PubChem CID107780792
Molecular FormulaC9H7ClN4OS
Molecular Weight254.70 g/mol
Exact Mass254.00
IUPAC Name4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2ncc[nH]2)n1
InChIInChI=1S/C9H7ClN4OS/c1-5-13-7(10)6(4-15)8(14-5)16-9-11-2-3-12-9/h2-4H,1H3,(H,11,12)
InChIKeyDZOBVXWLDBTVDF-UHFFFAOYSA-N
XLogP2.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde (CID 107780792) is 4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Sc2ncc[nH]2)n1.
What is the InChIKey of 4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is DZOBVXWLDBTVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS/c1-5-13-7(10)6(4-15)8(14-5)16-9-11-2-3-12-9/h2-4H,1H3,(H,11,12).
What are the key properties of 4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 254.70 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1H-imidazol-2-ylsulfanyl)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 107780792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).