(E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid

C12H15N3O4 — CID 54867953

IUPAC(E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1nccc(N(C)C)c1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H15N3O4/c1-15(2)8-6-7-13-12(19-3)11(8)14-9(16)4-5-10(17)18/h4-7H,1-3H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyCNQKSYJTIKYMDZ-SNAWJCMRSA-N
MW265.27 g/mol
LogP0.74
Rot. Bonds5

About (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid (PubChem CID 54867953) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid
PubChem CID54867953
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1nccc(N(C)C)c1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H15N3O4/c1-15(2)8-6-7-13-12(19-3)11(8)14-9(16)4-5-10(17)18/h4-7H,1-3H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyCNQKSYJTIKYMDZ-SNAWJCMRSA-N
XLogP0.74
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.74
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 (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid (CID 54867953) is (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid is COc1nccc(N(C)C)c1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is CNQKSYJTIKYMDZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-15(2)8-6-7-13-12(19-3)11(8)14-9(16)4-5-10(17)18/h4-7H,1-3H3,(H,14,16)(H,17,18)/b5-4+.
What are the key properties of (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54867953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).