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

C10H9ClN4OS — CID 80726482

IUPAC4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2nccn2C)n1
InChIInChI=1S/C10H9ClN4OS/c1-6-13-8(11)7(5-16)9(14-6)17-10-12-3-4-15(10)2/h3-5H,1-2H3
InChIKeyDRUAOVDKBZZAKN-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.14
Rot. Bonds3

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

4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde (PubChem CID 80726482) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde
PubChem CID80726482
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Sc2nccn2C)n1
InChIInChI=1S/C10H9ClN4OS/c1-6-13-8(11)7(5-16)9(14-6)17-10-12-3-4-15(10)2/h3-5H,1-2H3
InChIKeyDRUAOVDKBZZAKN-UHFFFAOYSA-N
XLogP2.14
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.14
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-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde (CID 80726482) is 4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Sc2nccn2C)n1.
What is the InChIKey of 4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde?
The InChIKey is DRUAOVDKBZZAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c1-6-13-8(11)7(5-16)9(14-6)17-10-12-3-4-15(10)2/h3-5H,1-2H3.
What are the key properties of 4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde has a molecular weight of 268.73 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(1-methylimidazol-2-yl)sulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).