4-(azepan-1-yl)-5-nitropyrimidin-2-amine

C10H15N5O2 — CID 3467954

IUPAC4-(azepan-1-yl)-5-nitropyrimidin-2-amine
SMILESNc1ncc([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C10H15N5O2/c11-10-12-7-8(15(16)17)9(13-10)14-5-3-1-2-4-6-14/h7H,1-6H2,(H2,11,12,13)
InChIKeyHMAALAMLNLPGHM-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.35
Rot. Bonds2

About 4-(azepan-1-yl)-5-nitropyrimidin-2-amine

4-(azepan-1-yl)-5-nitropyrimidin-2-amine (PubChem CID 3467954) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-5-nitropyrimidin-2-amine
PubChem CID3467954
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name4-(azepan-1-yl)-5-nitropyrimidin-2-amine
SMILESNc1ncc([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C10H15N5O2/c11-10-12-7-8(15(16)17)9(13-10)14-5-3-1-2-4-6-14/h7H,1-6H2,(H2,11,12,13)
InChIKeyHMAALAMLNLPGHM-UHFFFAOYSA-N
XLogP1.35
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-5-nitropyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-5-nitropyrimidin-2-amine (CID 3467954) is 4-(azepan-1-yl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-5-nitropyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-5-nitropyrimidin-2-amine is Nc1ncc([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-5-nitropyrimidin-2-amine?
The InChIKey is HMAALAMLNLPGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2/c11-10-12-7-8(15(16)17)9(13-10)14-5-3-1-2-4-6-14/h7H,1-6H2,(H2,11,12,13).
What are the key properties of 4-(azepan-1-yl)-5-nitropyrimidin-2-amine?
4-(azepan-1-yl)-5-nitropyrimidin-2-amine has a molecular weight of 237.26 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 3467954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).