diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate

C14H20N4O4 — CID 134870282

IUPACdiethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cnc(N(C)C)cn1)C(=O)OCC
InChIInChI=1S/C14H20N4O4/c1-5-21-13(19)10(14(20)22-6-2)7-15-11-8-17-12(9-16-11)18(3)4/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyIMDHGZCGGPQBPK-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.96
Rot. Bonds7

About diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate

diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate (PubChem CID 134870282) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate
PubChem CID134870282
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Namediethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cnc(N(C)C)cn1)C(=O)OCC
InChIInChI=1S/C14H20N4O4/c1-5-21-13(19)10(14(20)22-6-2)7-15-11-8-17-12(9-16-11)18(3)4/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyIMDHGZCGGPQBPK-UHFFFAOYSA-N
XLogP0.96
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate
CID 11266009
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
CID 85439756
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
diethyl 2-[(2,2-dimethylhydrazinyl)methylidene]propanedioate
CID 13114146
diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
CID 15211360
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
CID 13060475
diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
CID 126455488

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate (CID 134870282) is diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cnc(N(C)C)cn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate?
The InChIKey is IMDHGZCGGPQBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-5-21-13(19)10(14(20)22-6-2)7-15-11-8-17-12(9-16-11)18(3)4/h7-9H,5-6H2,1-4H3,(H,15,16).
What are the key properties of diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate?
diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate has a molecular weight of 308.34 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[5-(dimethylamino)pyrazin-2-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 134870282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).