5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine

C14H19BrF2N2 — CID 114205872

IUPAC5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine
SMILESCCC1CCCC(c2ncc(CBr)c(C(F)F)n2)C1
InChIInChI=1S/C14H19BrF2N2/c1-2-9-4-3-5-10(6-9)14-18-8-11(7-15)12(19-14)13(16)17/h8-10,13H,2-7H2,1H3
InChIKeyMTEKNKZBNZZNSE-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.99
Rot. Bonds4

About 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine

5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine (PubChem CID 114205872) has the molecular formula C14H19BrF2N2 and a molecular weight of 333.22 g/mol. Its IUPAC name is 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine
PubChem CID114205872
Molecular FormulaC14H19BrF2N2
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine
SMILESCCC1CCCC(c2ncc(CBr)c(C(F)F)n2)C1
InChIInChI=1S/C14H19BrF2N2/c1-2-9-4-3-5-10(6-9)14-18-8-11(7-15)12(19-14)13(16)17/h8-10,13H,2-7H2,1H3
InChIKeyMTEKNKZBNZZNSE-UHFFFAOYSA-N
XLogP4.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.99
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 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine (CID 114205872) is 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine is CCC1CCCC(c2ncc(CBr)c(C(F)F)n2)C1.
What is the InChIKey of 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine?
The InChIKey is MTEKNKZBNZZNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF2N2/c1-2-9-4-3-5-10(6-9)14-18-8-11(7-15)12(19-14)13(16)17/h8-10,13H,2-7H2,1H3.
What are the key properties of 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine?
5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine has a molecular weight of 333.22 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-(difluoromethyl)-2-(3-ethylcyclohexyl)pyrimidine is sourced from PubChem (CID 114205872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).