5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine

C11H9ClF2N4 — CID 114205496

IUPAC5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine
SMILESCc1cnc(-c2ncc(CCl)c(C(F)F)n2)nc1
InChIInChI=1S/C11H9ClF2N4/c1-6-3-15-10(16-4-6)11-17-5-7(2-12)8(18-11)9(13)14/h3-5,9H,2H2,1H3
InChIKeyNUJZOOFHVFMWGG-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.92
Rot. Bonds3

About 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine

5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine (PubChem CID 114205496) has the molecular formula C11H9ClF2N4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine
PubChem CID114205496
Molecular FormulaC11H9ClF2N4
Molecular Weight270.67 g/mol
Exact Mass270.05
IUPAC Name5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine
SMILESCc1cnc(-c2ncc(CCl)c(C(F)F)n2)nc1
InChIInChI=1S/C11H9ClF2N4/c1-6-3-15-10(16-4-6)11-17-5-7(2-12)8(18-11)9(13)14/h3-5,9H,2H2,1H3
InChIKeyNUJZOOFHVFMWGG-UHFFFAOYSA-N
XLogP2.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine (CID 114205496) is 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine is Cc1cnc(-c2ncc(CCl)c(C(F)F)n2)nc1.
What is the InChIKey of 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine?
The InChIKey is NUJZOOFHVFMWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N4/c1-6-3-15-10(16-4-6)11-17-5-7(2-12)8(18-11)9(13)14/h3-5,9H,2H2,1H3.
What are the key properties of 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine?
5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine has a molecular weight of 270.67 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(difluoromethyl)-2-(5-methylpyrimidin-2-yl)pyrimidine is sourced from PubChem (CID 114205496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).