[5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide

C13H12N4O — CID 116975496

IUPAC[5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide
SMILESCCOc1ccc(-c2cnc(NC#N)nc2)cc1
InChIInChI=1S/C13H12N4O/c1-2-18-12-5-3-10(4-6-12)11-7-15-13(16-8-11)17-9-14/h3-8H,2H2,1H3,(H,15,16,17)
InChIKeyVEOOYQGVTHZDDJ-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.44
Rot. Bonds4

About [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide

[5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide (PubChem CID 116975496) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide
PubChem CID116975496
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name[5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide
SMILESCCOc1ccc(-c2cnc(NC#N)nc2)cc1
InChIInChI=1S/C13H12N4O/c1-2-18-12-5-3-10(4-6-12)11-7-15-13(16-8-11)17-9-14/h3-8H,2H2,1H3,(H,15,16,17)
InChIKeyVEOOYQGVTHZDDJ-UHFFFAOYSA-N
XLogP2.44
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
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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Related Compounds

2-chloro-5-(4-ethoxyphenyl)pyridine-3-carbonitrile
CID 72711592
2-chloro-5-(4-ethoxyphenyl)pyridine
CID 19765548
2-[4-(4-ethoxyphenyl)phenyl]-2-methylpropanenitrile
CID 82091776
4-(4-ethoxyphenyl)-N-methylaniline
CID 83643476
2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82424267
[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]methanamine
CID 65179378
5-(4-methoxyphenyl)-N-methylpyrimidin-2-amine
CID 116976946
5-(4-ethoxyphenyl)-2-methyl-1,3-oxazole
CID 166610196
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
2-[3-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]acetonitrile
CID 39097031
4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole
CID 97034177
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293

Frequently Asked Questions

What is the IUPAC name of [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide?
The IUPAC name of [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide (CID 116975496) is [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide is CCOc1ccc(-c2cnc(NC#N)nc2)cc1.
What is the InChIKey of [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide?
The InChIKey is VEOOYQGVTHZDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-2-18-12-5-3-10(4-6-12)11-7-15-13(16-8-11)17-9-14/h3-8H,2H2,1H3,(H,15,16,17).
What are the key properties of [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide?
[5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide has a molecular weight of 240.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethoxyphenyl)pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 116975496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).