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

C18H21ClN4O3 — CID 178074004

IUPACmethyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc([C@@H]2CN(c3cc(Cl)nnc3N)C[C@H](C)O2)c(C)c1
InChIInChI=1S/C18H21ClN4O3/c1-10-6-12(18(24)25-3)4-5-13(10)15-9-23(8-11(2)26-15)14-7-16(19)21-22-17(14)20/h4-7,11,15H,8-9H2,1-3H3,(H2,20,22)/t11-,15-/m0/s1
InChIKeyLEKQIVJXCVVCON-NHYWBVRUSA-N
MW376.84 g/mol
LogP2.77
Rot. Bonds3

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

methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate (PubChem CID 178074004) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate
PubChem CID178074004
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Namemethyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc([C@@H]2CN(c3cc(Cl)nnc3N)C[C@H](C)O2)c(C)c1
InChIInChI=1S/C18H21ClN4O3/c1-10-6-12(18(24)25-3)4-5-13(10)15-9-23(8-11(2)26-15)14-7-16(19)21-22-17(14)20/h4-7,11,15H,8-9H2,1-3H3,(H2,20,22)/t11-,15-/m0/s1
InChIKeyLEKQIVJXCVVCON-NHYWBVRUSA-N
XLogP2.77
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[(2R,5R)-4-(3-amino-6-chloropyridazin-4-yl)-5-methylmorpholin-2-yl]benzoate
CID 178074044
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate
CID 126600693
methyl 4-[1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
CID 176563101
methyl 4-[(3R)-1-(3-amino-6-chloropyridazin-4-yl)piperidin-3-yl]-3,5-difluorobenzoate
CID 178074036
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
2-[6-amino-5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-yl]phenol
CID 137029504
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate (CID 178074004) is methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate is COC(=O)c1ccc([C@@H]2CN(c3cc(Cl)nnc3N)C[C@H](C)O2)c(C)c1.
What is the InChIKey of methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate?
The InChIKey is LEKQIVJXCVVCON-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-10-6-12(18(24)25-3)4-5-13(10)15-9-23(8-11(2)26-15)14-7-16(19)21-22-17(14)20/h4-7,11,15H,8-9H2,1-3H3,(H2,20,22)/t11-,15-/m0/s1.
What are the key properties of methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate?
methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate has a molecular weight of 376.84 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,6S)-4-(3-amino-6-chloropyridazin-4-yl)-6-methylmorpholin-2-yl]-3-methylbenzoate is sourced from PubChem (CID 178074004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).