5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine

C12H19N5O3 — CID 63871178

IUPAC5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCOC2CCNCC2)nc1
InChIInChI=1S/C12H19N5O3/c18-17(19)10-8-15-12(16-9-10)14-4-1-7-20-11-2-5-13-6-3-11/h8-9,11,13H,1-7H2,(H,14,15,16)
InChIKeyAVTKGFCVUOMJNJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.96
Rot. Bonds7

About 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine

5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine (PubChem CID 63871178) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine
PubChem CID63871178
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCOC2CCNCC2)nc1
InChIInChI=1S/C12H19N5O3/c18-17(19)10-8-15-12(16-9-10)14-4-1-7-20-11-2-5-13-6-3-11/h8-9,11,13H,1-7H2,(H,14,15,16)
InChIKeyAVTKGFCVUOMJNJ-UHFFFAOYSA-N
XLogP0.96
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-nitro-N-(2-pyrrolidin-3-ylethyl)pyrimidin-2-amine
CID 63622520
5-bromo-N-(2-piperidin-4-yloxyethyl)pyrimidin-2-amine
CID 63869496
5-fluoro-N-(2-piperidin-4-yloxyethyl)pyrimidin-2-amine
CID 104606342
N-(3-cyclopropylpropyl)-5-nitropyrimidin-2-amine
CID 104626084
N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine
CID 113434393
1-methyl-4-nitro-N-(3-piperidin-4-yloxypropyl)pyrazol-3-amine
CID 103080272
N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725
5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine
CID 71996258
4-fluoro-2-nitro-N-(3-piperidin-4-yloxypropyl)aniline
CID 63870853
5-nitro-N-(2-pyrrolidin-2-ylethyl)pyrimidin-2-amine
CID 114794411
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine
CID 63238244

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine (CID 63871178) is 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine is O=[N+]([O-])c1cnc(NCCCOC2CCNCC2)nc1.
What is the InChIKey of 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine?
The InChIKey is AVTKGFCVUOMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c18-17(19)10-8-15-12(16-9-10)14-4-1-7-20-11-2-5-13-6-3-11/h8-9,11,13H,1-7H2,(H,14,15,16).
What are the key properties of 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine?
5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine has a molecular weight of 281.32 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(3-piperidin-4-yloxypropyl)pyrimidin-2-amine is sourced from PubChem (CID 63871178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).