methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate

C16H17N5O4 — CID 136561920

IUPACmethyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCC(c3ncccn3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O4/c1-10-8-12(16(22)25-2)13(21(23)24)15(19-10)20-7-4-11(9-20)14-17-5-3-6-18-14/h3,5-6,8,11H,4,7,9H2,1-2H3
InChIKeyHLJHIMYFIBRSNM-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.87
Rot. Bonds4

About methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate

methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate (PubChem CID 136561920) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate
PubChem CID136561920
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Namemethyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCC(c3ncccn3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O4/c1-10-8-12(16(22)25-2)13(21(23)24)15(19-10)20-7-4-11(9-20)14-17-5-3-6-18-14/h3,5-6,8,11H,4,7,9H2,1-2H3
InChIKeyHLJHIMYFIBRSNM-UHFFFAOYSA-N
XLogP1.87
TPSA111.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate
CID 136542248
(3aS,6aR)-2-(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063131
methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369032
methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
CID 133398941
tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 165495551
methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate
CID 118263729
N-hydroxy-3-nitro-2-(4-pyrimidin-2-ylpiperidin-1-yl)benzamide
CID 11279347
4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
CID 125424049
ethane;methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-methylpyridine-3-carboxylate
CID 144575641
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 2-[(3R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 134417562
1-cyclopropyl-6-fluoro-4-oxo-7-(3-pyrimidin-2-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 19959049

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate (CID 136561920) is methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate is COC(=O)c1cc(C)nc(N2CCC(c3ncccn3)C2)c1[N+](=O)[O-].
What is the InChIKey of methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate?
The InChIKey is HLJHIMYFIBRSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-10-8-12(16(22)25-2)13(21(23)24)15(19-10)20-7-4-11(9-20)14-17-5-3-6-18-14/h3,5-6,8,11H,4,7,9H2,1-2H3.
What are the key properties of methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate?
methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-nitro-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate is sourced from PubChem (CID 136561920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).