4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine

C9H13ClN2OS — CID 63731660

IUPAC4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine
SMILESCOCCSc1nc(C)nc(Cl)c1C
InChIInChI=1S/C9H13ClN2OS/c1-6-8(10)11-7(2)12-9(6)14-5-4-13-3/h4-5H2,1-3H3
InChIKeyYXHZZJDAJLBFJP-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.49
Rot. Bonds4

About 4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine

4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine (PubChem CID 63731660) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine
PubChem CID63731660
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine
SMILESCOCCSc1nc(C)nc(Cl)c1C
InChIInChI=1S/C9H13ClN2OS/c1-6-8(10)11-7(2)12-9(6)14-5-4-13-3/h4-5H2,1-3H3
InChIKeyYXHZZJDAJLBFJP-UHFFFAOYSA-N
XLogP2.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.49
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-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine?
The IUPAC name of 4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine (CID 63731660) is 4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine.
What is the SMILES notation for 4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine?
The canonical SMILES for 4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine is COCCSc1nc(C)nc(Cl)c1C.
What is the InChIKey of 4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine?
The InChIKey is YXHZZJDAJLBFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-6-8(10)11-7(2)12-9(6)14-5-4-13-3/h4-5H2,1-3H3.
What are the key properties of 4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine?
4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine has a molecular weight of 232.74 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-methoxyethylsulfanyl)-2,5-dimethylpyrimidine is sourced from PubChem (CID 63731660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).