5-nitro-N-octan-4-ylpyrimidin-2-amine

C12H20N4O2 — CID 104626135

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

About 5-nitro-N-octan-4-ylpyrimidin-2-amine

5-nitro-N-octan-4-ylpyrimidin-2-amine (PubChem CID 104626135) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-nitro-N-octan-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-octan-4-ylpyrimidin-2-amine
PubChem CID104626135
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name5-nitro-N-octan-4-ylpyrimidin-2-amine
SMILESCCCCC(CCC)Nc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O2/c1-3-5-7-10(6-4-2)15-12-13-8-11(9-14-12)16(17)18/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyQWQRZZYUNJNTRR-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-octan-2-ylpyrimidin-2-amine
CID 54958890
4-nitro-N-octan-4-ylpyridin-2-amine
CID 106026446
N-methyl-1-(5-nitropyrimidin-2-yl)pentan-2-amine
CID 63199835
3-nitro-N-octan-4-ylaniline
CID 106026343
2,6-difluoro-4-nitro-N-octan-4-ylaniline
CID 106026448
N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704594
6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine
CID 106026432
N-hexan-3-yl-3-methyl-5-nitropyridin-2-amine
CID 62476877
N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine
CID 133467239
2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide
CID 80700351

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-octan-4-ylpyrimidin-2-amine?
The IUPAC name of 5-nitro-N-octan-4-ylpyrimidin-2-amine (CID 104626135) is 5-nitro-N-octan-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-octan-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-octan-4-ylpyrimidin-2-amine is CCCCC(CCC)Nc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 5-nitro-N-octan-4-ylpyrimidin-2-amine?
The InChIKey is QWQRZZYUNJNTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-5-7-10(6-4-2)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-4-ylpyrimidin-2-amine?
5-nitro-N-octan-4-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-4-ylpyrimidin-2-amine is sourced from PubChem (CID 104626135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).