3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one

C24H25Cl2N3O2 — CID 11317063

IUPAC3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(Cl)cc2Cl)c(=O)n1C
InChIInChI=1S/C24H25Cl2N3O2/c1-4-19-23(28-21-16-9-7-6-8-14(16)12-20(21)31-5-2)29(3)24(30)22(27-19)17-11-10-15(25)13-18(17)26/h6-11,13,20-21,28H,4-5,12H2,1-3H3/t20-,21+/m0/s1
InChIKeyDEKSDINNBUENNU-LEWJYISDSA-N
MW458.39 g/mol
LogP5.43
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one

3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one (PubChem CID 11317063) has the molecular formula C24H25Cl2N3O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one
PubChem CID11317063
Molecular FormulaC24H25Cl2N3O2
Molecular Weight458.39 g/mol
Exact Mass457.13
IUPAC Name3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(Cl)cc2Cl)c(=O)n1C
InChIInChI=1S/C24H25Cl2N3O2/c1-4-19-23(28-21-16-9-7-6-8-14(16)12-20(21)31-5-2)29(3)24(30)22(27-19)17-11-10-15(25)13-18(17)26/h6-11,13,20-21,28H,4-5,12H2,1-3H3/t20-,21+/m0/s1
InChIKeyDEKSDINNBUENNU-LEWJYISDSA-N
XLogP5.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one (CID 11317063) is 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one is CCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(Cl)cc2Cl)c(=O)n1C.
What is the InChIKey of 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one?
The InChIKey is DEKSDINNBUENNU-LEWJYISDSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2/c1-4-19-23(28-21-16-9-7-6-8-14(16)12-20(21)31-5-2)29(3)24(30)22(27-19)17-11-10-15(25)13-18(17)26/h6-11,13,20-21,28H,4-5,12H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one?
3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one has a molecular weight of 458.39 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one is sourced from PubChem (CID 11317063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).