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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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).