methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate

C18H18ClN3O4 — CID 168805557

IUPACmethyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)/C=C/c1cncc(Nc2cc(C(=O)OC)cc(Cl)n2)c1C
InChIInChI=1S/C18H18ClN3O4/c1-4-26-17(23)6-5-12-9-20-10-14(11(12)2)21-16-8-13(18(24)25-3)7-15(19)22-16/h5-10H,4H2,1-3H3,(H,21,22)/b6-5+
InChIKeyRRLDBLDKHSNVGO-AATRIKPKSA-N
MW375.81 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate

methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate (PubChem CID 168805557) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate
PubChem CID168805557
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Namemethyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate
SMILESCCOC(=O)/C=C/c1cncc(Nc2cc(C(=O)OC)cc(Cl)n2)c1C
InChIInChI=1S/C18H18ClN3O4/c1-4-26-17(23)6-5-12-9-20-10-14(11(12)2)21-16-8-13(18(24)25-3)7-15(19)22-16/h5-10H,4H2,1-3H3,(H,21,22)/b6-5+
InChIKeyRRLDBLDKHSNVGO-AATRIKPKSA-N
XLogP3.54
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 3-chloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-4-carboxylate
CID 167986436
ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
CID 37030098
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
methyl 2-chloro-6-(2-ethoxyethenyl)pyridine-4-carboxylate
CID 173129747
methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 2759833
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate
CID 167350889
ethane;methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 142241895
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)thiophene-3-carboxylate
CID 169481301
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate (CID 168805557) is methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate is CCOC(=O)/C=C/c1cncc(Nc2cc(C(=O)OC)cc(Cl)n2)c1C.
What is the InChIKey of methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate?
The InChIKey is RRLDBLDKHSNVGO-AATRIKPKSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-4-26-17(23)6-5-12-9-20-10-14(11(12)2)21-16-8-13(18(24)25-3)7-15(19)22-16/h5-10H,4H2,1-3H3,(H,21,22)/b6-5+.
What are the key properties of methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate?
methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate has a molecular weight of 375.81 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methyl-3-pyridinyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 168805557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).