4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one

C16H20ClN3O3 — CID 95223262

IUPAC4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one
SMILESCc1cccc(C)c1OC[C@@H](O)CNc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C16H20ClN3O3/c1-10-5-4-6-11(2)15(10)23-9-12(21)7-18-13-8-19-20(3)16(22)14(13)17/h4-6,8,12,18,21H,7,9H2,1-3H3/t12-/m0/s1
InChIKeyJCOAKMCSBUOMBV-LBPRGKRZSA-N
MW337.81 g/mol
LogP1.90
Rot. Bonds6

About 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one

4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one (PubChem CID 95223262) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one
PubChem CID95223262
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one
SMILESCc1cccc(C)c1OC[C@@H](O)CNc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C16H20ClN3O3/c1-10-5-4-6-11(2)15(10)23-9-12(21)7-18-13-8-19-20(3)16(22)14(13)17/h4-6,8,12,18,21H,7,9H2,1-3H3/t12-/m0/s1
InChIKeyJCOAKMCSBUOMBV-LBPRGKRZSA-N
XLogP1.90
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-methylpyridazin-3-one
CID 114445572
4-chloro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 113222234
4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-methylpyridazin-3-one
CID 103875740
4-chloro-5-(2-methoxypropylamino)-2-methylpyridazin-3-one
CID 102698939
4-chloro-5-(2,3-dimethoxypropylamino)-2-methylpyridazin-3-one
CID 113368835
4-chloro-5-(3-hydroxypentylamino)-2-methylpyridazin-3-one
CID 115702094
4-chloro-5-[2-(4-chlorophenyl)butylamino]-2-methylpyridazin-3-one
CID 133375230
4-chloro-5-[[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one
CID 133307842
4-chloro-2-methyl-5-[[2-methyl-1-(2-methylphenyl)propyl]amino]pyridazin-3-one
CID 133302491
(2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 52756844
4-chloro-5-(2-chloroethylamino)-2-methylpyridazin-3-one
CID 11458705
(2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol
CID 52539957

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one (CID 95223262) is 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one is Cc1cccc(C)c1OC[C@@H](O)CNc1cnn(C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one?
The InChIKey is JCOAKMCSBUOMBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-10-5-4-6-11(2)15(10)23-9-12(21)7-18-13-8-19-20(3)16(22)14(13)17/h4-6,8,12,18,21H,7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one?
4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one has a molecular weight of 337.81 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 95223262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).