diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine

C28H38N4O9 — CID 167649991

IUPACdiethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine
SMILESCCOC(=O)C(=CNc1ccccn1)C(=O)OCC.CCOC=C(C(=O)OCC)C(=O)OCC.Nc1ccccn1
InChIInChI=1S/C13H16N2O4.C10H16O5.C5H6N2/c1-3-18-12(16)10(13(17)19-4-2)9-15-11-7-5-6-8-14-11;1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;6-5-3-1-2-4-7-5/h5-9H,3-4H2,1-2H3,(H,14,15);7H,4-6H2,1-3H3;1-4H,(H2,6,7)
InChIKeyQKXFSZUJHXQWIX-UHFFFAOYSA-N
MW574.63 g/mol
LogP3.20
Rot. Bonds12

About diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine

diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine (PubChem CID 167649991) has the molecular formula C28H38N4O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine.

Molecular Properties

Compound Namediethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine
PubChem CID167649991
Molecular FormulaC28H38N4O9
Molecular Weight574.63 g/mol
Exact Mass574.26
IUPAC Namediethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine
SMILESCCOC(=O)C(=CNc1ccccn1)C(=O)OCC.CCOC=C(C(=O)OCC)C(=O)OCC.Nc1ccccn1
InChIInChI=1S/C13H16N2O4.C10H16O5.C5H6N2/c1-3-18-12(16)10(13(17)19-4-2)9-15-11-7-5-6-8-14-11;1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;6-5-3-1-2-4-7-5/h5-9H,3-4H2,1-2H3,(H,14,15);7H,4-6H2,1-3H3;1-4H,(H2,6,7)
InChIKeyQKXFSZUJHXQWIX-UHFFFAOYSA-N
XLogP3.20
TPSA178.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine?
The IUPAC name of diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine (CID 167649991) is diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine.
What is the SMILES notation for diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine?
The canonical SMILES for diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine is CCOC(=O)C(=CNc1ccccn1)C(=O)OCC.CCOC=C(C(=O)OCC)C(=O)OCC.Nc1ccccn1.
What is the InChIKey of diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine?
The InChIKey is QKXFSZUJHXQWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.C10H16O5.C5H6N2/c1-3-18-12(16)10(13(17)19-4-2)9-15-11-7-5-6-8-14-11;1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;6-5-3-1-2-4-7-5/h5-9H,3-4H2,1-2H3,(H,14,15);7H,4-6H2,1-3H3;1-4H,(H2,6,7).
What are the key properties of diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine?
diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine has a molecular weight of 574.63 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(pyridin-2-ylamino)methylidene]propanedioate;pyridin-2-amine is sourced from PubChem (CID 167649991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).