methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate

C16H14Cl2N4O3 — CID 35025922

IUPACmethyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C#N)c1nc(C)cc(Oc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H14Cl2N4O3/c1-9-6-14(25-13-5-4-11(17)7-12(13)18)21-16(20-9)22(8-19)10(2)15(23)24-3/h4-7,10H,1-3H3/t10-/m1/s1
InChIKeyHXMLNBKHQADIGZ-SNVBAGLBSA-N
MW381.22 g/mol
LogP3.73
Rot. Bonds5

About methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate

methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate (PubChem CID 35025922) has the molecular formula C16H14Cl2N4O3 and a molecular weight of 381.22 g/mol. Its IUPAC name is methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate
PubChem CID35025922
Molecular FormulaC16H14Cl2N4O3
Molecular Weight381.22 g/mol
Exact Mass380.04
IUPAC Namemethyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(C#N)c1nc(C)cc(Oc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H14Cl2N4O3/c1-9-6-14(25-13-5-4-11(17)7-12(13)18)21-16(20-9)22(8-19)10(2)15(23)24-3/h4-7,10H,1-3H3/t10-/m1/s1
InChIKeyHXMLNBKHQADIGZ-SNVBAGLBSA-N
XLogP3.73
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate (CID 35025922) is methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate is COC(=O)[C@@H](C)N(C#N)c1nc(C)cc(Oc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate?
The InChIKey is HXMLNBKHQADIGZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14Cl2N4O3/c1-9-6-14(25-13-5-4-11(17)7-12(13)18)21-16(20-9)22(8-19)10(2)15(23)24-3/h4-7,10H,1-3H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate?
methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate has a molecular weight of 381.22 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[cyano-[4-(2,4-dichlorophenoxy)-6-methylpyrimidin-2-yl]amino]propanoate is sourced from PubChem (CID 35025922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).