methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate

C10H11N3O2 — CID 123157774

IUPACmethyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate
SMILESC=NC(C(=O)OC)=C(C)c1ncccn1
InChIInChI=1S/C10H11N3O2/c1-7(8(11-2)10(14)15-3)9-12-5-4-6-13-9/h4-6H,2H2,1,3H3
InChIKeyTZMQGFNKXPBKHP-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.08
Rot. Bonds3

About methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate

methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate (PubChem CID 123157774) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate
PubChem CID123157774
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Namemethyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate
SMILESC=NC(C(=O)OC)=C(C)c1ncccn1
InChIInChI=1S/C10H11N3O2/c1-7(8(11-2)10(14)15-3)9-12-5-4-6-13-9/h4-6H,2H2,1,3H3
InChIKeyTZMQGFNKXPBKHP-UHFFFAOYSA-N
XLogP1.08
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate 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 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate?
The IUPAC name of methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate (CID 123157774) is methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate.
What is the SMILES notation for methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate?
The canonical SMILES for methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate is C=NC(C(=O)OC)=C(C)c1ncccn1.
What is the InChIKey of methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate?
The InChIKey is TZMQGFNKXPBKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7(8(11-2)10(14)15-3)9-12-5-4-6-13-9/h4-6H,2H2,1,3H3.
What are the key properties of methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate?
methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate has a molecular weight of 205.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylideneamino)-3-pyrimidin-2-ylbut-2-enoate is sourced from PubChem (CID 123157774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).