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

C26H31ClN4O2 — CID 11397180

IUPAC3-[2-chloro-4-(dimethylamino)phenyl]-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(N(C)C)cc2Cl)c(=O)n1C
InChIInChI=1S/C26H31ClN4O2/c1-6-21-25(29-23-18-11-9-8-10-16(18)14-22(23)33-7-2)31(5)26(32)24(28-21)19-13-12-17(30(3)4)15-20(19)27/h8-13,15,22-23,29H,6-7,14H2,1-5H3/t22-,23+/m0/s1
InChIKeyYUKUVRLOWOQONR-XZOQPEGZSA-N
MW467.01 g/mol
LogP4.84
Rot. Bonds7

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

3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one (PubChem CID 11397180) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one
PubChem CID11397180
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name3-[2-chloro-4-(dimethylamino)phenyl]-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(N(C)C)cc2Cl)c(=O)n1C
InChIInChI=1S/C26H31ClN4O2/c1-6-21-25(29-23-18-11-9-8-10-16(18)14-22(23)33-7-2)31(5)26(32)24(28-21)19-13-12-17(30(3)4)15-20(19)27/h8-13,15,22-23,29H,6-7,14H2,1-5H3/t22-,23+/m0/s1
InChIKeyYUKUVRLOWOQONR-XZOQPEGZSA-N
XLogP4.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(dimethylamino)phenyl]-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-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one (CID 11397180) is 3-[2-chloro-4-(dimethylamino)phenyl]-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-chloro-4-(dimethylamino)phenyl]-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-chloro-4-(dimethylamino)phenyl]-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(N(C)C)cc2Cl)c(=O)n1C.
What is the InChIKey of 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one?
The InChIKey is YUKUVRLOWOQONR-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-6-21-25(29-23-18-11-9-8-10-16(18)14-22(23)33-7-2)31(5)26(32)24(28-21)19-13-12-17(30(3)4)15-20(19)27/h8-13,15,22-23,29H,6-7,14H2,1-5H3/t22-,23+/m0/s1.
What are the key properties of 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one?
3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one has a molecular weight of 467.01 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one is sourced from PubChem (CID 11397180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).