methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate

C12H15N3O3 — CID 67301814

IUPACmethyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cnc(N)c(C)c1)NC(C)=O
InChIInChI=1S/C12H15N3O3/c1-7-4-9(6-14-11(7)13)5-10(12(17)18-3)15-8(2)16/h4-6H,1-3H3,(H2,13,14)(H,15,16)/b10-5-
InChIKeyRCOCJKGTMJETHM-YHYXMXQVSA-N
MW249.27 g/mol
LogP0.62
Rot. Bonds3

About methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate

methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate (PubChem CID 67301814) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate
PubChem CID67301814
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cnc(N)c(C)c1)NC(C)=O
InChIInChI=1S/C12H15N3O3/c1-7-4-9(6-14-11(7)13)5-10(12(17)18-3)15-8(2)16/h4-6H,1-3H3,(H2,13,14)(H,15,16)/b10-5-
InChIKeyRCOCJKGTMJETHM-YHYXMXQVSA-N
XLogP0.62
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate (CID 67301814) is methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate is COC(=O)/C(=C/c1cnc(N)c(C)c1)NC(C)=O.
What is the InChIKey of methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate?
The InChIKey is RCOCJKGTMJETHM-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-4-9(6-14-11(7)13)5-10(12(17)18-3)15-8(2)16/h4-6H,1-3H3,(H2,13,14)(H,15,16)/b10-5-.
What are the key properties of methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate?
methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-acetamido-3-(6-amino-5-methyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 67301814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).