6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one

C21H25N5O3 — CID 155351440

IUPAC6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one
SMILESC[C@@H](CO)NC(O)c1cc(-c2ccc(N(C)C)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C21H25N5O3/c1-14(13-27)23-20(28)18-11-19(15-6-8-16(9-7-15)25(2)3)24-26(21(18)29)17-5-4-10-22-12-17/h4-12,14,20,23,27-28H,13H2,1-3H3/t14-,20?/m0/s1
InChIKeyBZFIGVJOPNLTIG-PVCZSOGJSA-N
MW395.46 g/mol
LogP1.32
Rot. Bonds7

About 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one

6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one (PubChem CID 155351440) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one
PubChem CID155351440
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one
SMILESC[C@@H](CO)NC(O)c1cc(-c2ccc(N(C)C)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C21H25N5O3/c1-14(13-27)23-20(28)18-11-19(15-6-8-16(9-7-15)25(2)3)24-26(21(18)29)17-5-4-10-22-12-17/h4-12,14,20,23,27-28H,13H2,1-3H3/t14-,20?/m0/s1
InChIKeyBZFIGVJOPNLTIG-PVCZSOGJSA-N
XLogP1.32
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one (CID 155351440) is 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one is C[C@@H](CO)NC(O)c1cc(-c2ccc(N(C)C)cc2)nn(-c2cccnc2)c1=O.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one?
The InChIKey is BZFIGVJOPNLTIG-PVCZSOGJSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(13-27)23-20(28)18-11-19(15-6-8-16(9-7-15)25(2)3)24-26(21(18)29)17-5-4-10-22-12-17/h4-12,14,20,23,27-28H,13H2,1-3H3/t14-,20?/m0/s1.
What are the key properties of 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one?
6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one has a molecular weight of 395.46 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-4-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-2-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 155351440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).