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

C15H14Cl2N4O — CID 3130289

IUPAC2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
SMILESCc1cc(C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H14Cl2N4O/c1-10-7-11(2)20-15(19-10)21(9-18)5-6-22-14-4-3-12(16)8-13(14)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDMPVZQRFXTYJTM-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.77
Rot. Bonds5

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

2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide (PubChem CID 3130289) has the molecular formula C15H14Cl2N4O and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
PubChem CID3130289
Molecular FormulaC15H14Cl2N4O
Molecular Weight337.21 g/mol
Exact Mass336.05
IUPAC Name2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
SMILESCc1cc(C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H14Cl2N4O/c1-10-7-11(2)20-15(19-10)21(9-18)5-6-22-14-4-3-12(16)8-13(14)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyDMPVZQRFXTYJTM-UHFFFAOYSA-N
XLogP3.77
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.77
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-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide (CID 3130289) is 2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide is Cc1cc(C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The InChIKey is DMPVZQRFXTYJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O/c1-10-7-11(2)20-15(19-10)21(9-18)5-6-22-14-4-3-12(16)8-13(14)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide has a molecular weight of 337.21 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)ethyl-(4,6-dimethylpyrimidin-2-yl)cyanamide is sourced from PubChem (CID 3130289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).