methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate

C11H13N3O3 — CID 114770412

IUPACmethyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1cc(C#N)cc(C)n1
InChIInChI=1S/C11H13N3O3/c1-7-3-8(5-12)4-10(13-7)14-9(6-15)11(16)17-2/h3-4,9,15H,6H2,1-2H3,(H,13,14)
InChIKeyYEBSLBSWXSHOKP-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.21
Rot. Bonds4

About methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate

methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate (PubChem CID 114770412) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate
PubChem CID114770412
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Namemethyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1cc(C#N)cc(C)n1
InChIInChI=1S/C11H13N3O3/c1-7-3-8(5-12)4-10(13-7)14-9(6-15)11(16)17-2/h3-4,9,15H,6H2,1-2H3,(H,13,14)
InChIKeyYEBSLBSWXSHOKP-UHFFFAOYSA-N
XLogP0.21
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate (CID 114770412) is methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)Nc1cc(C#N)cc(C)n1.
What is the InChIKey of methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate?
The InChIKey is YEBSLBSWXSHOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-3-8(5-12)4-10(13-7)14-9(6-15)11(16)17-2/h3-4,9,15H,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate?
methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate has a molecular weight of 235.24 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-6-methyl-2-pyridinyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 114770412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).