1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane

C16H25N5O2 — CID 23489697

IUPAC1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
SMILESCC1CCCN(c2ncnc(N3CCCCCC3)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H25N5O2/c1-13-7-6-10-20(11-13)16-14(21(22)23)15(17-12-18-16)19-8-4-2-3-5-9-19/h12-13H,2-11H2,1H3
InChIKeyORBKSHQQUNGKJM-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.00
Rot. Bonds3

About 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane

1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane (PubChem CID 23489697) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
PubChem CID23489697
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
SMILESCC1CCCN(c2ncnc(N3CCCCCC3)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H25N5O2/c1-13-7-6-10-20(11-13)16-14(21(22)23)15(17-12-18-16)19-8-4-2-3-5-9-19/h12-13H,2-11H2,1H3
InChIKeyORBKSHQQUNGKJM-UHFFFAOYSA-N
XLogP3.00
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
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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Related Compounds

1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
N-methyl-N-(1-methylpiperidin-4-yl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492021
N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491938
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491920
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23491965
N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
CID 80833797
N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491913
6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23492028
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane?
The IUPAC name of 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane (CID 23489697) is 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane?
The canonical SMILES for 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane is CC1CCCN(c2ncnc(N3CCCCCC3)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane?
The InChIKey is ORBKSHQQUNGKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-13-7-6-10-20(11-13)16-14(21(22)23)15(17-12-18-16)19-8-4-2-3-5-9-19/h12-13H,2-11H2,1H3.
What are the key properties of 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane?
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane has a molecular weight of 319.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane is sourced from PubChem (CID 23489697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).