methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate

C14H13N3O2 — CID 82543714

IUPACmethyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cncc(-c2cncnc2)c1
InChIInChI=1S/C14H13N3O2/c1-10(3-14(18)19-2)11-4-12(6-15-5-11)13-7-16-9-17-8-13/h3-9H,1-2H3/b10-3+
InChIKeyVPUOWLZHWCPFFL-XCVCLJGOSA-N
MW255.28 g/mol
LogP2.11
Rot. Bonds3

About methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate

methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate (PubChem CID 82543714) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate
PubChem CID82543714
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namemethyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1cncc(-c2cncnc2)c1
InChIInChI=1S/C14H13N3O2/c1-10(3-14(18)19-2)11-4-12(6-15-5-11)13-7-16-9-17-8-13/h3-9H,1-2H3/b10-3+
InChIKeyVPUOWLZHWCPFFL-XCVCLJGOSA-N
XLogP2.11
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-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 (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate?
The IUPAC name of methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate (CID 82543714) is methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate is COC(=O)/C=C(\C)c1cncc(-c2cncnc2)c1.
What is the InChIKey of methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate?
The InChIKey is VPUOWLZHWCPFFL-XCVCLJGOSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-10(3-14(18)19-2)11-4-12(6-15-5-11)13-7-16-9-17-8-13/h3-9H,1-2H3/b10-3+.
What are the key properties of methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate?
methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate has a molecular weight of 255.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate is sourced from PubChem (CID 82543714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).