4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine

C9H13ClN2OS — CID 63857393

IUPAC4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine
SMILESCOCCCSc1ncnc(Cl)c1C
InChIInChI=1S/C9H13ClN2OS/c1-7-8(10)11-6-12-9(7)14-5-3-4-13-2/h6H,3-5H2,1-2H3
InChIKeyWEIKGVKZLAJWFE-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.57
Rot. Bonds5

About 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine

4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine (PubChem CID 63857393) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine
PubChem CID63857393
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine
SMILESCOCCCSc1ncnc(Cl)c1C
InChIInChI=1S/C9H13ClN2OS/c1-7-8(10)11-6-12-9(7)14-5-3-4-13-2/h6H,3-5H2,1-2H3
InChIKeyWEIKGVKZLAJWFE-UHFFFAOYSA-N
XLogP2.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
The IUPAC name of 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine (CID 63857393) is 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine.
What is the SMILES notation for 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
The canonical SMILES for 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine is COCCCSc1ncnc(Cl)c1C.
What is the InChIKey of 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
The InChIKey is WEIKGVKZLAJWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-7-8(10)11-6-12-9(7)14-5-3-4-13-2/h6H,3-5H2,1-2H3.
What are the key properties of 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine?
4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine has a molecular weight of 232.74 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-methoxypropylsulfanyl)-5-methylpyrimidine is sourced from PubChem (CID 63857393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).