methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate

C22H19Cl2N3O4 — CID 58583361

IUPACmethyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate
SMILESCOC(=O)c1nc(N[C@@H]2c3ccccc3C[C@@H]2O)c(OC)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2N3O4/c1-30-21-20(25-17-13-6-4-3-5-11(13)9-16(17)28)26-19(22(29)31-2)18(27-21)14-8-7-12(23)10-15(14)24/h3-8,10,16-17,28H,9H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyUNUASDXPJFDYKQ-DLBZAZTESA-N
MW460.32 g/mol
LogP4.32
Rot. Bonds5

About methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate

methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate (PubChem CID 58583361) has the molecular formula C22H19Cl2N3O4 and a molecular weight of 460.32 g/mol. Its IUPAC name is methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate
PubChem CID58583361
Molecular FormulaC22H19Cl2N3O4
Molecular Weight460.32 g/mol
Exact Mass459.08
IUPAC Namemethyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate
SMILESCOC(=O)c1nc(N[C@@H]2c3ccccc3C[C@@H]2O)c(OC)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H19Cl2N3O4/c1-30-21-20(25-17-13-6-4-3-5-11(13)9-16(17)28)26-19(22(29)31-2)18(27-21)14-8-7-12(23)10-15(14)24/h3-8,10,16-17,28H,9H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyUNUASDXPJFDYKQ-DLBZAZTESA-N
XLogP4.32
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate with MolForge

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Related Compounds

(1S,2R)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 58583269
(1R,2S)-1-[[3-bromo-5-(2,4-dichlorophenyl)-6-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 58583487
(2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 59083176
(1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 58583367
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58583285
methyl 6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxypyridine-3-carboxylate
CID 133490320
2-[1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 68811911
(1S,2R)-1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol
CID 84596244
1-[[5-(2-chloro-4-methylphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 23593692
[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] 2-(methylamino)acetate
CID 58583481
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-propoxy-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 10310823
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1S,2S)-2-ethyl-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58583381

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate?
The IUPAC name of methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate (CID 58583361) is methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate is COC(=O)c1nc(N[C@@H]2c3ccccc3C[C@@H]2O)c(OC)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate?
The InChIKey is UNUASDXPJFDYKQ-DLBZAZTESA-N. The full InChI is InChI=1S/C22H19Cl2N3O4/c1-30-21-20(25-17-13-6-4-3-5-11(13)9-16(17)28)26-19(22(29)31-2)18(27-21)14-8-7-12(23)10-15(14)24/h3-8,10,16-17,28H,9H2,1-2H3,(H,25,26)/t16-,17+/m0/s1.
What are the key properties of methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate?
methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate has a molecular weight of 460.32 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrazine-2-carboxylate is sourced from PubChem (CID 58583361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).