4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine

C11H11ClN2S — CID 131020825

IUPAC4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine
SMILESCc1cc(-c2ncc(C)c(CCl)n2)cs1
InChIInChI=1S/C11H11ClN2S/c1-7-5-13-11(14-10(7)4-12)9-3-8(2)15-6-9/h3,5-6H,4H2,1-2H3
InChIKeyQRFDDXFMEWOYRZ-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.56
Rot. Bonds2

About 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine

4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine (PubChem CID 131020825) has the molecular formula C11H11ClN2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine
PubChem CID131020825
Molecular FormulaC11H11ClN2S
Molecular Weight238.74 g/mol
Exact Mass238.03
IUPAC Name4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine
SMILESCc1cc(-c2ncc(C)c(CCl)n2)cs1
InChIInChI=1S/C11H11ClN2S/c1-7-5-13-11(14-10(7)4-12)9-3-8(2)15-6-9/h3,5-6H,4H2,1-2H3
InChIKeyQRFDDXFMEWOYRZ-UHFFFAOYSA-N
XLogP3.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine?
The IUPAC name of 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine (CID 131020825) is 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine is Cc1cc(-c2ncc(C)c(CCl)n2)cs1.
What is the InChIKey of 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine?
The InChIKey is QRFDDXFMEWOYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S/c1-7-5-13-11(14-10(7)4-12)9-3-8(2)15-6-9/h3,5-6H,4H2,1-2H3.
What are the key properties of 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine?
4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine has a molecular weight of 238.74 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine is sourced from PubChem (CID 131020825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).