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

C26H31ClN4O2 — CID 142964530

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

3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one (PubChem CID 142964530) 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-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one
• PubChem CID: 142964530
• Molecular Formula: C26H31ClN4O2
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.21
• IUPAC Name: 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one
• SMILES: CCO[C@H]1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)c(=O)n1CC
• InChI: InChI=1S/C26H31ClN4O2/c1-6-31-25(29-23-19-11-9-8-10-17(19)14-22(23)33-7-2)16(3)28-24(26(31)32)20-13-12-18(30(4)5)15-21(20)27/h8-13,15,22-23,29H,6-7,14H2,1-5H3/t22-,23?/m0/s1
• InChIKey: NYFFHSUALCBPEP-NQCNTLBGSA-N
• XLogP: 5.07
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one?

The IUPAC name of 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one (CID 142964530) is 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one.

What is the SMILES notation for 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one?

The canonical SMILES for 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one is CCO[C@H]1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)c(=O)n1CC.

What is the InChIKey of 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one?

The InChIKey is NYFFHSUALCBPEP-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-6-31-25(29-23-19-11-9-8-10-17(19)14-22(23)33-7-2)16(3)28-24(26(31)32)20-13-12-18(30(4)5)15-21(20)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-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one?

3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one has a molecular weight of 467.01 g/mol, XLogP of 5.07, 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-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one is sourced from PubChem (CID 142964530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).