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

C16H26N6O2 — CID 3649607

IUPAC6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCN(c2nc(N)c([N+](=O)[O-])c(N3CCCCCC3)n2)CC1
InChIInChI=1S/C16H26N6O2/c1-12-6-10-21(11-7-12)16-18-14(17)13(22(23)24)15(19-16)20-8-4-2-3-5-9-20/h12H,2-11H2,1H3,(H2,17,18,19)
InChIKeyBXFOSVDVDZOSMM-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.58
Rot. Bonds3

About 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 3649607) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID3649607
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCN(c2nc(N)c([N+](=O)[O-])c(N3CCCCCC3)n2)CC1
InChIInChI=1S/C16H26N6O2/c1-12-6-10-21(11-7-12)16-18-14(17)13(22(23)24)15(19-16)20-8-4-2-3-5-9-20/h12H,2-11H2,1H3,(H2,17,18,19)
InChIKeyBXFOSVDVDZOSMM-UHFFFAOYSA-N
XLogP2.58
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 3649607) is 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCN(c2nc(N)c([N+](=O)[O-])c(N3CCCCCC3)n2)CC1.
What is the InChIKey of 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is BXFOSVDVDZOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-12-6-10-21(11-7-12)16-18-14(17)13(22(23)24)15(19-16)20-8-4-2-3-5-9-20/h12H,2-11H2,1H3,(H2,17,18,19).
What are the key properties of 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 334.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3649607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).