(3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C14H19N5O3 — CID 54588558

IUPAC(3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCOc1cc(NC2=NC[C@@]3(C[N+]4([O-])CCC3CC4)O2)ncn1
InChIInChI=1S/C14H19N5O3/c1-21-12-6-11(16-9-17-12)18-13-15-7-14(22-13)8-19(20)4-2-10(14)3-5-19/h6,9-10H,2-5,7-8H2,1H3,(H,15,16,17,18)/t10?,14-,19?/m0/s1
InChIKeyWVQPUUXRRAFLAK-JHMVVGAPSA-N
MW305.34 g/mol
LogP0.76
Rot. Bonds2

About (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 54588558) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID54588558
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name(3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCOc1cc(NC2=NC[C@@]3(C[N+]4([O-])CCC3CC4)O2)ncn1
InChIInChI=1S/C14H19N5O3/c1-21-12-6-11(16-9-17-12)18-13-15-7-14(22-13)8-19(20)4-2-10(14)3-5-19/h6,9-10H,2-5,7-8H2,1H3,(H,15,16,17,18)/t10?,14-,19?/m0/s1
InChIKeyWVQPUUXRRAFLAK-JHMVVGAPSA-N
XLogP0.76
TPSA91.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine with MolForge

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Related Compounds

N-[(1-cyclopropylcyclopropyl)methyl]-6-methoxypyrimidin-4-amine
CID 104918007
6-methoxy-N-piperidin-4-ylpyrimidin-4-amine
CID 66319414
4-N-(6-methoxypyrimidin-4-yl)cyclohexane-1,4-diamine
CID 66318521
(3R)-N-(6-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088264
N-[(4-aminocyclohexyl)methyl]-6-methoxypyrimidin-4-amine
CID 114147282
6-methoxy-N-(oxan-3-yl)pyrimidin-4-amine
CID 66327033
N-[(3-aminocyclopentyl)methyl]-6-methoxypyrimidin-4-amine
CID 106126816
6-methoxy-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine
CID 114096512
6-methoxy-N-[(4-methylcyclohexyl)methyl]pyrimidin-4-amine
CID 66326407
N-(3,5-dimethylcyclohexyl)-6-methoxypyrimidin-4-amine
CID 66326824
N-(azetidin-3-yl)-6-methoxypyrimidin-4-amine
CID 66319421
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methoxypyrimidin-4-amine
CID 66325160

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 54588558) is (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is COc1cc(NC2=NC[C@@]3(C[N+]4([O-])CCC3CC4)O2)ncn1.
What is the InChIKey of (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is WVQPUUXRRAFLAK-JHMVVGAPSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-21-12-6-11(16-9-17-12)18-13-15-7-14(22-13)8-19(20)4-2-10(14)3-5-19/h6,9-10H,2-5,7-8H2,1H3,(H,15,16,17,18)/t10?,14-,19?/m0/s1.
What are the key properties of (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 305.34 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 54588558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).