1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium

C12H16N4O3P+ — CID 166830163

IUPAC1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium
SMILESCCOP(=O)(C[n+]1ccc(-c2ccncn2)cn1)OC
InChIInChI=1S/C12H16N4O3P/c1-3-19-20(17,18-2)10-16-7-5-11(8-15-16)12-4-6-13-9-14-12/h4-9H,3,10H2,1-2H3/q+1
InChIKeyQQTJKKGVJUHTGU-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.66
Rot. Bonds6

About 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium

1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium (PubChem CID 166830163) has the molecular formula C12H16N4O3P+ and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium.

Molecular Properties

Compound Name1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium
PubChem CID166830163
Molecular FormulaC12H16N4O3P+
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium
SMILESCCOP(=O)(C[n+]1ccc(-c2ccncn2)cn1)OC
InChIInChI=1S/C12H16N4O3P/c1-3-19-20(17,18-2)10-16-7-5-11(8-15-16)12-4-6-13-9-14-12/h4-9H,3,10H2,1-2H3/q+1
InChIKeyQQTJKKGVJUHTGU-UHFFFAOYSA-N
XLogP1.66
TPSA78.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-N-methyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 164619798
5-Methyl-2-(4-methylpiperazin-1-yl)-4-(2-methylpyrazol-3-yl)pyrimidine
CID 29183669
N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 31106093
4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-propoxypropyl)pyrimidin-2-amine
CID 46994884
4-Pyridazin-4-ylpyrimidine
CID 134913021
N-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 31074760
5-Fluoro-2-methyl-4-(6-methylpyridazin-4-yl)pyrimidine
CID 123211234
Methyl 2-(4-pyrimidin-4-ylpyridazin-1-ium-1-yl)acetate;3,3,3-trifluoro-2-methylprop-1-ene
CID 142529887
4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine
CID 143539169
1-(2-Dimethoxyphosphorylethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoro-1-hydroxyethanolate
CID 158037317
1-(Dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;trifluoromethanesulfonate
CID 159424972
1-(Diethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium;2,2,2-trifluoroacetate
CID 162322027

Frequently Asked Questions

What is the IUPAC name of 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium?
The IUPAC name of 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium (CID 166830163) is 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium.
What is the SMILES notation for 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium?
The canonical SMILES for 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium is CCOP(=O)(C[n+]1ccc(-c2ccncn2)cn1)OC.
What is the InChIKey of 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium?
The InChIKey is QQTJKKGVJUHTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3P/c1-3-19-20(17,18-2)10-16-7-5-11(8-15-16)12-4-6-13-9-14-12/h4-9H,3,10H2,1-2H3/q+1.
What are the key properties of 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium?
1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium has a molecular weight of 295.26 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium is sourced from PubChem (CID 166830163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).