methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate

C16H25N5O4 — CID 3859526

IUPACmethyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N5O4/c1-25-13(22)8-4-2-5-9-17-15-14(21(23)24)16(19-12-18-15)20-10-6-3-7-11-20/h12H,2-11H2,1H3,(H,17,18,19)
InChIKeyQYWJTUDULCTFLF-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.52
Rot. Bonds9

About methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate

methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate (PubChem CID 3859526) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate
PubChem CID3859526
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Namemethyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N5O4/c1-25-13(22)8-4-2-5-9-17-15-14(21(23)24)16(19-12-18-15)20-10-6-3-7-11-20/h12H,2-11H2,1H3,(H,17,18,19)
InChIKeyQYWJTUDULCTFLF-UHFFFAOYSA-N
XLogP2.52
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157
N-[2-(4-methoxyphenoxy)ethyl]-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141291947
benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate
CID 3711619
6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23489869
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 102971520
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
5-nitro-N-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23487470
ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23487299

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate (CID 3859526) is methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate is COC(=O)CCCCCNc1ncnc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate?
The InChIKey is QYWJTUDULCTFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-25-13(22)8-4-2-5-9-17-15-14(21(23)24)16(19-12-18-15)20-10-6-3-7-11-20/h12H,2-11H2,1H3,(H,17,18,19).
What are the key properties of methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate?
methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate has a molecular weight of 351.41 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 3859526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).