3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C16H15ClN4O3 — CID 86665885

IUPAC3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(-c2cc(N3CC4CCC(C3)O4)nc(Cl)n2)cc1
InChIInChI=1S/C16H15ClN4O3/c17-16-18-14(10-1-3-11(4-2-10)21(22)23)7-15(19-16)20-8-12-5-6-13(9-20)24-12/h1-4,7,12-13H,5-6,8-9H2
InChIKeyASWTWOPKLRYIKM-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.07
Rot. Bonds3

About 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 86665885) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID86665885
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(-c2cc(N3CC4CCC(C3)O4)nc(Cl)n2)cc1
InChIInChI=1S/C16H15ClN4O3/c17-16-18-14(10-1-3-11(4-2-10)21(22)23)7-15(19-16)20-8-12-5-6-13(9-20)24-12/h1-4,7,12-13H,5-6,8-9H2
InChIKeyASWTWOPKLRYIKM-UHFFFAOYSA-N
XLogP3.07
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.07
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

5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine
CID 11484581
(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125451132
3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(4-nitrophenyl)thieno[3,2-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66588937
3-(6-chloro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66372105
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
(2S,6S)-2,6-dimethyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]morpholine
CID 777785
tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane
CID 77168542
4-[4-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]phenyl]morpholin-3-one
CID 175385715
1-(6-nitroquinolin-2-yl)azetidin-3-ol
CID 63282678
3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 80936821
2-[5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]pyrazol-3-amine
CID 171069155

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 86665885) is 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is O=[N+]([O-])c1ccc(-c2cc(N3CC4CCC(C3)O4)nc(Cl)n2)cc1.
What is the InChIKey of 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is ASWTWOPKLRYIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c17-16-18-14(10-1-3-11(4-2-10)21(22)23)7-15(19-16)20-8-12-5-6-13(9-20)24-12/h1-4,7,12-13H,5-6,8-9H2.
What are the key properties of 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 346.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 86665885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).