1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid

C12H16N4O5 — CID 104595922

IUPAC1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid
SMILESCOc1ncnc(N2CCCCC2(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O5/c1-12(11(17)18)5-3-4-6-15(12)9-8(16(19)20)10(21-2)14-7-13-9/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyAKDPEKTUNWNQJP-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.23
Rot. Bonds4

About 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid

1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595922) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595922
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid
SMILESCOc1ncnc(N2CCCCC2(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O5/c1-12(11(17)18)5-3-4-6-15(12)9-8(16(19)20)10(21-2)14-7-13-9/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyAKDPEKTUNWNQJP-UHFFFAOYSA-N
XLogP1.23
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
CID 104595757
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
CID 81163948
1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
CID 104595753
[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116636958
1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106837258
1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114952069
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 115292170
3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314793
1-(3-carbamoyl-2-pyridinyl)-2-methylpiperidine-2-carboxylic acid
CID 104595801
2-methyl-1-(1-methylimidazo[4,5-c]pyridin-4-yl)piperidine-2-carboxylic acid
CID 103385168
1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid
CID 106536199

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid (CID 104595922) is 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid is COc1ncnc(N2CCCCC2(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is AKDPEKTUNWNQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-12(11(17)18)5-3-4-6-15(12)9-8(16(19)20)10(21-2)14-7-13-9/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid?
1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).