5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine

C14H21BrN2O2 — CID 114205724

IUPAC5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine
SMILESCCOC1(c2ncc(CBr)c(CC)n2)CCOCC1
InChIInChI=1S/C14H21BrN2O2/c1-3-12-11(9-15)10-16-13(17-12)14(19-4-2)5-7-18-8-6-14/h10H,3-9H2,1-2H3
InChIKeyJOKBXBQJTUOIME-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.98
Rot. Bonds5

About 5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine

5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine (PubChem CID 114205724) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine
PubChem CID114205724
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine
SMILESCCOC1(c2ncc(CBr)c(CC)n2)CCOCC1
InChIInChI=1S/C14H21BrN2O2/c1-3-12-11(9-15)10-16-13(17-12)14(19-4-2)5-7-18-8-6-14/h10H,3-9H2,1-2H3
InChIKeyJOKBXBQJTUOIME-UHFFFAOYSA-N
XLogP2.98
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.98
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-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine (CID 114205724) is 5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine is CCOC1(c2ncc(CBr)c(CC)n2)CCOCC1.
What is the InChIKey of 5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine?
The InChIKey is JOKBXBQJTUOIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-3-12-11(9-15)10-16-13(17-12)14(19-4-2)5-7-18-8-6-14/h10H,3-9H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine?
5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine has a molecular weight of 329.24 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(4-ethoxyoxan-4-yl)-4-ethylpyrimidine is sourced from PubChem (CID 114205724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).