1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole

C12H16N5O+ — CID 118194087

IUPAC1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole
SMILESCN1CCC[N+](C)=C1On1nnc2ccccc21
InChIInChI=1S/C12H16N5O/c1-15-8-5-9-16(2)12(15)18-17-11-7-4-3-6-10(11)13-14-17/h3-4,6-7H,5,8-9H2,1-2H3/q+1
InChIKeyBDGHKIMUAWRHRC-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.19
Rot. Bonds1

About 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole

1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole (PubChem CID 118194087) has the molecular formula C12H16N5O+ and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole.

Molecular Properties

Compound Name1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole
PubChem CID118194087
Molecular FormulaC12H16N5O+
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole
SMILESCN1CCC[N+](C)=C1On1nnc2ccccc21
InChIInChI=1S/C12H16N5O/c1-15-8-5-9-16(2)12(15)18-17-11-7-4-3-6-10(11)13-14-17/h3-4,6-7H,5,8-9H2,1-2H3/q+1
InChIKeyBDGHKIMUAWRHRC-UHFFFAOYSA-N
XLogP0.19
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane
CID 161461213
1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole
CID 159182295
methane;1-methoxybenzotriazole
CID 161160564
benzotriazol-1-yloxy(dipyrrolidin-1-yl)phosphane
CID 148781712
1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole
CID 130451226
1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate
CID 159182294
1-[2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
CID 3819704
1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
CID 30741863
1-[2-(benzotriazol-1-yloxy)pyrimidin-5-yl]oxybenzotriazole
CID 59246660
CID 68739763
CID 68739763
3-(benzotriazol-1-yloxy)-1-N,1-N,2-N,2-N,2-N',2-N'-hexamethylpiperidine-1,2,2-triamine
CID 159529697
1-(aziridin-1-yl)benzotriazole
CID 137470324

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole?
The IUPAC name of 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole (CID 118194087) is 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole.
What is the SMILES notation for 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole?
The canonical SMILES for 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole is CN1CCC[N+](C)=C1On1nnc2ccccc21.
What is the InChIKey of 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole?
The InChIKey is BDGHKIMUAWRHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5O/c1-15-8-5-9-16(2)12(15)18-17-11-7-4-3-6-10(11)13-14-17/h3-4,6-7H,5,8-9H2,1-2H3/q+1.
What are the key properties of 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole?
1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole has a molecular weight of 246.29 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole is sourced from PubChem (CID 118194087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).