5-nitro-N-octan-2-ylpyrimidin-2-amine

C12H20N4O2 — CID 54958890

IUPAC5-nitro-N-octan-2-ylpyrimidin-2-amine
SMILESCCCCCCC(C)Nc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O2/c1-3-4-5-6-7-10(2)15-12-13-8-11(9-14-12)16(17)18/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyJMPJUDZRWPSXLF-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.16
Rot. Bonds8

About 5-nitro-N-octan-2-ylpyrimidin-2-amine

5-nitro-N-octan-2-ylpyrimidin-2-amine (PubChem CID 54958890) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-nitro-N-octan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-octan-2-ylpyrimidin-2-amine
PubChem CID54958890
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name5-nitro-N-octan-2-ylpyrimidin-2-amine
SMILESCCCCCCC(C)Nc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O2/c1-3-4-5-6-7-10(2)15-12-13-8-11(9-14-12)16(17)18/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyJMPJUDZRWPSXLF-UHFFFAOYSA-N
XLogP3.16
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-octan-4-ylpyrimidin-2-amine
CID 104626135
5-fluoro-N-octan-2-ylpyrimidin-2-amine
CID 115750005
4-nitro-N-nonan-2-ylaniline
CID 43719788
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
2-nitro-N-nonan-2-ylaniline
CID 43718170
4-nitro-1-[(2S)-octan-2-yl]pyrazole
CID 95656813
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868
N-heptan-2-yl-2-nitropyridin-3-amine
CID 112686460
6-N-heptan-2-yl-3-nitropyridine-2,6-diamine
CID 79825693
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-octan-2-ylpyrimidin-2-amine?
The IUPAC name of 5-nitro-N-octan-2-ylpyrimidin-2-amine (CID 54958890) is 5-nitro-N-octan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-octan-2-ylpyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-octan-2-ylpyrimidin-2-amine is CCCCCCC(C)Nc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 5-nitro-N-octan-2-ylpyrimidin-2-amine?
The InChIKey is JMPJUDZRWPSXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-4-5-6-7-10(2)15-12-13-8-11(9-14-12)16(17)18/h8-10H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 5-nitro-N-octan-2-ylpyrimidin-2-amine?
5-nitro-N-octan-2-ylpyrimidin-2-amine has a molecular weight of 252.32 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-octan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 54958890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).