2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine

C12H9ClF2N2 — CID 116893696

IUPAC2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine
SMILESCc1cc(-c2ccc(F)c(F)c2)nc(CCl)n1
InChIInChI=1S/C12H9ClF2N2/c1-7-4-11(17-12(6-13)16-7)8-2-3-9(14)10(15)5-8/h2-5H,6H2,1H3
InChIKeyPAXYHXDUHVEMAT-UHFFFAOYSA-N
MW254.67 g/mol
LogP3.47
Rot. Bonds2

About 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine

2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine (PubChem CID 116893696) has the molecular formula C12H9ClF2N2 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine.

Molecular Properties

Compound Name2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine
PubChem CID116893696
Molecular FormulaC12H9ClF2N2
Molecular Weight254.67 g/mol
Exact Mass254.04
IUPAC Name2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine
SMILESCc1cc(-c2ccc(F)c(F)c2)nc(CCl)n1
InChIInChI=1S/C12H9ClF2N2/c1-7-4-11(17-12(6-13)16-7)8-2-3-9(14)10(15)5-8/h2-5H,6H2,1H3
InChIKeyPAXYHXDUHVEMAT-UHFFFAOYSA-N
XLogP3.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine?
The IUPAC name of 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine (CID 116893696) is 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine.
What is the SMILES notation for 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine?
The canonical SMILES for 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine is Cc1cc(-c2ccc(F)c(F)c2)nc(CCl)n1.
What is the InChIKey of 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine?
The InChIKey is PAXYHXDUHVEMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2/c1-7-4-11(17-12(6-13)16-7)8-2-3-9(14)10(15)5-8/h2-5H,6H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine?
2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine has a molecular weight of 254.67 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(3,4-difluorophenyl)-6-methylpyrimidine is sourced from PubChem (CID 116893696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).