1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid

C10H12N4O5 — CID 81163948

IUPAC1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
SMILESCOc1ncnc(NC2(C(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O5/c1-19-8-6(14(17)18)7(11-5-12-8)13-10(9(15)16)3-2-4-10/h5H,2-4H2,1H3,(H,15,16)(H,11,12,13)
InChIKeyKRFNOPPXZNOBAO-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.81
Rot. Bonds5

About 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid

1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid (PubChem CID 81163948) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
PubChem CID81163948
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
SMILESCOc1ncnc(NC2(C(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O5/c1-19-8-6(14(17)18)7(11-5-12-8)13-10(9(15)16)3-2-4-10/h5H,2-4H2,1H3,(H,15,16)(H,11,12,13)
InChIKeyKRFNOPPXZNOBAO-UHFFFAOYSA-N
XLogP0.81
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
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

4-[(6-methoxy-5-nitropyrimidin-4-yl)amino]oxane-4-carboxylic acid
CID 115292170
1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81165359
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
3-[[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106102324
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
CID 107866016
1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid
CID 104595922
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid (CID 81163948) is 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid is COc1ncnc(NC2(C(=O)O)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is KRFNOPPXZNOBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5/c1-19-8-6(14(17)18)7(11-5-12-8)13-10(9(15)16)3-2-4-10/h5H,2-4H2,1H3,(H,15,16)(H,11,12,13).
What are the key properties of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81163948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).