[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C16H16ClN3O5 — CID 8511046

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NC(=O)NCc2ccco2)c(Cl)n1
InChIInChI=1S/C16H16ClN3O5/c1-9-6-10(2)19-14(17)13(9)15(22)25-8-12(21)20-16(23)18-7-11-4-3-5-24-11/h3-6H,7-8H2,1-2H3,(H2,18,20,21,23)
InChIKeyAWWFXTUZTPMSOM-UHFFFAOYSA-N
MW365.77 g/mol
LogP2.13
Rot. Bonds5

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511046) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511046
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NC(=O)NCc2ccco2)c(Cl)n1
InChIInChI=1S/C16H16ClN3O5/c1-9-6-10(2)19-14(17)13(9)15(22)25-8-12(21)20-16(23)18-7-11-4-3-5-24-11/h3-6H,7-8H2,1-2H3,(H2,18,20,21,23)
InChIKeyAWWFXTUZTPMSOM-UHFFFAOYSA-N
XLogP2.13
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488908
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511158
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485105
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2500997
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532309
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477812
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529324
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193785
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4857779
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631789

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511046) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)NC(=O)NCc2ccco2)c(Cl)n1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is AWWFXTUZTPMSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-9-6-10(2)19-14(17)13(9)15(22)25-8-12(21)20-16(23)18-7-11-4-3-5-24-11/h3-6H,7-8H2,1-2H3,(H2,18,20,21,23).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 365.77 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).