methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate

C17H19ClN4O3 — CID 178074044

IUPACmethyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CN(c3cc(Cl)nnc3N)[C@H](C)CO2)cc1
InChIInChI=1S/C17H19ClN4O3/c1-10-9-25-14(11-3-5-12(6-4-11)17(23)24-2)8-22(10)13-7-15(18)20-21-16(13)19/h3-7,10,14H,8-9H2,1-2H3,(H2,19,21)/t10-,14+/m1/s1
InChIKeyJGAZCXSCSDGCPQ-YGRLFVJLSA-N
MW362.82 g/mol
LogP2.47
Rot. Bonds3

About methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate

methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate (PubChem CID 178074044) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate
PubChem CID178074044
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Namemethyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CN(c3cc(Cl)nnc3N)[C@H](C)CO2)cc1
InChIInChI=1S/C17H19ClN4O3/c1-10-9-25-14(11-3-5-12(6-4-11)17(23)24-2)8-22(10)13-7-15(18)20-21-16(13)19/h3-7,10,14H,8-9H2,1-2H3,(H2,19,21)/t10-,14+/m1/s1
InChIKeyJGAZCXSCSDGCPQ-YGRLFVJLSA-N
XLogP2.47
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate
CID 176563138
methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate
CID 178074004
methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate
CID 81219672
methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
CID 178074036
methyl 4-[1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
CID 176563101
methyl 4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)benzoate
CID 59323707
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate
CID 166034032
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 4-[[5-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
CID 57487855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate (CID 178074044) is methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2CN(c3cc(Cl)nnc3N)[C@H](C)CO2)cc1.
What is the InChIKey of methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate?
The InChIKey is JGAZCXSCSDGCPQ-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-10-9-25-14(11-3-5-12(6-4-11)17(23)24-2)8-22(10)13-7-15(18)20-21-16(13)19/h3-7,10,14H,8-9H2,1-2H3,(H2,19,21)/t10-,14+/m1/s1.
What are the key properties of methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate?
methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate has a molecular weight of 362.82 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate is sourced from PubChem (CID 178074044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).