methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate

C15H18ClN3O3 — CID 57038534

IUPACmethyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)cnc1C1=NC(C)(C(C)C)C(=O)N1Cl
InChIInChI=1S/C15H18ClN3O3/c1-8(2)15(4)14(21)19(16)12(18-15)11-10(13(20)22-5)6-9(3)7-17-11/h6-8H,1-5H3
InChIKeyLTAPQMYMNKZXGP-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate

methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate (PubChem CID 57038534) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate
PubChem CID57038534
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Namemethyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)cnc1C1=NC(C)(C(C)C)C(=O)N1Cl
InChIInChI=1S/C15H18ClN3O3/c1-8(2)15(4)14(21)19(16)12(18-15)11-10(13(20)22-5)6-9(3)7-17-11/h6-8H,1-5H3
InChIKeyLTAPQMYMNKZXGP-UHFFFAOYSA-N
XLogP2.33
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(1,4-dimethyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-ethylpyridine-3-carboxylate
CID 102574270
methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-acetyloxypyridine-3-carboxylate
CID 76851301
methyl 2-(1-hydroxy-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)benzoate
CID 15029352
formaldehyde;5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CID 159828826
methyl 2-methoxy-5-methylpyridine-3-carboxylate
CID 22678367
2-chloro-5-methylpyridine-3-carboxylic acid;methyl 2-chloro-5-methylpyridine-3-carboxylate
CID 159563322
methyl 4-methyl-2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]benzoate
CID 76956997
methyl 5-(4-methyl-6-oxo-1,3-dioxan-2-yl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate
CID 15676670
methyl 2-(1-acetyl-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-1-oxidopyridin-1-ium-3-carboxylate
CID 13246889
2-methoxy-5-methylpyridine-3-carboxamide
CID 123709075
ethane;methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-methylpyridine-3-carboxylate
CID 144575641
methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate
CID 86723769

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate?
The IUPAC name of methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate (CID 57038534) is methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate is COC(=O)c1cc(C)cnc1C1=NC(C)(C(C)C)C(=O)N1Cl.
What is the InChIKey of methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate?
The InChIKey is LTAPQMYMNKZXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-8(2)15(4)14(21)19(16)12(18-15)11-10(13(20)22-5)6-9(3)7-17-11/h6-8H,1-5H3.
What are the key properties of methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate?
methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-chloro-4-methyl-5-oxo-4-propan-2-ylimidazol-2-yl)-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 57038534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).