2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide

C15H15BrN4O — CID 766336

IUPAC2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
SMILESCc1cc(C)nc(N(C#N)CCOc2ccc(Br)cc2)n1
InChIInChI=1S/C15H15BrN4O/c1-11-9-12(2)19-15(18-11)20(10-17)7-8-21-14-5-3-13(16)4-6-14/h3-6,9H,7-8H2,1-2H3
InChIKeyQJQVVGVJCMDVJA-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.22
Rot. Bonds5

About 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide

2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide (PubChem CID 766336) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
PubChem CID766336
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
SMILESCc1cc(C)nc(N(C#N)CCOc2ccc(Br)cc2)n1
InChIInChI=1S/C15H15BrN4O/c1-11-9-12(2)19-15(18-11)20(10-17)7-8-21-14-5-3-13(16)4-6-14/h3-6,9H,7-8H2,1-2H3
InChIKeyQJQVVGVJCMDVJA-UHFFFAOYSA-N
XLogP3.22
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The IUPAC name of 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide (CID 766336) is 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The canonical SMILES for 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide is Cc1cc(C)nc(N(C#N)CCOc2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The InChIKey is QJQVVGVJCMDVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c1-11-9-12(2)19-15(18-11)20(10-17)7-8-21-14-5-3-13(16)4-6-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide has a molecular weight of 347.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide is sourced from PubChem (CID 766336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).