2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine

C12H19N5O2 — CID 131881447

IUPAC2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine
SMILESCNc1nc(N2CCCCCC2)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-9-10(17(18)19)11(13-2)15-12(14-9)16-7-5-3-4-6-8-16/h3-8H2,1-2H3,(H,13,14,15)
InChIKeyKSGIZBVDVFQGII-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.12
Rot. Bonds3

About 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine

2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine (PubChem CID 131881447) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine
PubChem CID131881447
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine
SMILESCNc1nc(N2CCCCCC2)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-9-10(17(18)19)11(13-2)15-12(14-9)16-7-5-3-4-6-8-16/h3-8H2,1-2H3,(H,13,14,15)
InChIKeyKSGIZBVDVFQGII-UHFFFAOYSA-N
XLogP2.12
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.12
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 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine (CID 131881447) is 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine is CNc1nc(N2CCCCCC2)nc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine?
The InChIKey is KSGIZBVDVFQGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-9-10(17(18)19)11(13-2)15-12(14-9)16-7-5-3-4-6-8-16/h3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine?
2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine has a molecular weight of 265.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N,6-dimethyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 131881447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).