ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate

C16H16ClN3O3 — CID 122519834

IUPACethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1nccc(NC(=O)c2nc(Cl)ccc2C)c1C
InChIInChI=1S/C16H16ClN3O3/c1-4-23-16(22)14-10(3)11(7-8-18-14)19-15(21)13-9(2)5-6-12(17)20-13/h5-8H,4H2,1-3H3,(H,18,19,21)
InChIKeyFHCWXUAWSCBRSQ-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.18
Rot. Bonds4

About ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate

ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate (PubChem CID 122519834) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate
PubChem CID122519834
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Nameethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1nccc(NC(=O)c2nc(Cl)ccc2C)c1C
InChIInChI=1S/C16H16ClN3O3/c1-4-23-16(22)14-10(3)11(7-8-18-14)19-15(21)13-9(2)5-6-12(17)20-13/h5-8H,4H2,1-3H3,(H,18,19,21)
InChIKeyFHCWXUAWSCBRSQ-UHFFFAOYSA-N
XLogP3.18
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate?
The IUPAC name of ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate (CID 122519834) is ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate is CCOC(=O)c1nccc(NC(=O)c2nc(Cl)ccc2C)c1C.
What is the InChIKey of ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate?
The InChIKey is FHCWXUAWSCBRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-4-23-16(22)14-10(3)11(7-8-18-14)19-15(21)13-9(2)5-6-12(17)20-13/h5-8H,4H2,1-3H3,(H,18,19,21).
What are the key properties of ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate?
ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate has a molecular weight of 333.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 122519834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).