5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine

C12H10BrF2N3 — CID 114205896

IUPAC5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine
SMILESCc1cnccc1-c1ncc(CBr)c(C(F)F)n1
InChIInChI=1S/C12H10BrF2N3/c1-7-5-16-3-2-9(7)12-17-6-8(4-13)10(18-12)11(14)15/h2-3,5-6,11H,4H2,1H3
InChIKeyLZTQURWWSINCQP-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.68
Rot. Bonds3

About 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine

5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine (PubChem CID 114205896) has the molecular formula C12H10BrF2N3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine
PubChem CID114205896
Molecular FormulaC12H10BrF2N3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine
SMILESCc1cnccc1-c1ncc(CBr)c(C(F)F)n1
InChIInChI=1S/C12H10BrF2N3/c1-7-5-16-3-2-9(7)12-17-6-8(4-13)10(18-12)11(14)15/h2-3,5-6,11H,4H2,1H3
InChIKeyLZTQURWWSINCQP-UHFFFAOYSA-N
XLogP3.68
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.68
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 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine (CID 114205896) is 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine is Cc1cnccc1-c1ncc(CBr)c(C(F)F)n1.
What is the InChIKey of 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine?
The InChIKey is LZTQURWWSINCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3/c1-7-5-16-3-2-9(7)12-17-6-8(4-13)10(18-12)11(14)15/h2-3,5-6,11H,4H2,1H3.
What are the key properties of 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine?
5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine has a molecular weight of 314.13 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-4-pyridinyl)pyrimidine is sourced from PubChem (CID 114205896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).