6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C20H31N5O2 — CID 23489702

IUPAC6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2c2ncnc(N3CCCCCC3)c2[N+](=O)[O-])C1
InChIInChI=1S/C20H31N5O2/c1-19(2)10-15-11-20(3,12-19)13-24(15)18-16(25(26)27)17(21-14-22-18)23-8-6-4-5-7-9-23/h14-15H,4-13H2,1-3H3
InChIKeyWLGPFWFFKDFNAZ-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.17
Rot. Bonds3

About 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 23489702) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID23489702
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2c2ncnc(N3CCCCCC3)c2[N+](=O)[O-])C1
InChIInChI=1S/C20H31N5O2/c1-19(2)10-15-11-20(3,12-19)13-24(15)18-16(25(26)27)17(21-14-22-18)23-8-6-4-5-7-9-23/h14-15H,4-13H2,1-3H3
InChIKeyWLGPFWFFKDFNAZ-UHFFFAOYSA-N
XLogP4.17
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.17
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'}

Analyze 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

ethyl 1-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23492759
1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
CID 23492824
N,N-dibenzyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23488282
N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23485447
N-benzyl-N-methyl-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23477958
N-(2-bromophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492805
N-(2,3-dimethylphenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492766
N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492881
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
CID 23492789
N'-[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]furan-2-carbohydrazide
CID 23492854
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697

Frequently Asked Questions

What is the IUPAC name of 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 23489702) is 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)CC2CC(C)(CN2c2ncnc(N3CCCCCC3)c2[N+](=O)[O-])C1.
What is the InChIKey of 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is WLGPFWFFKDFNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-19(2)10-15-11-20(3,12-19)13-24(15)18-16(25(26)27)17(21-14-22-18)23-8-6-4-5-7-9-23/h14-15H,4-13H2,1-3H3.
What are the key properties of 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 373.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 23489702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).