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

C25H29ClN4O2 — CID 11259529

IUPAC3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1,5-dimethylpyrazin-2-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)c(=O)n1C
InChIInChI=1S/C25H29ClN4O2/c1-6-32-21-13-16-9-7-8-10-18(16)22(21)28-24-15(2)27-23(25(31)30(24)5)19-12-11-17(29(3)4)14-20(19)26/h7-12,14,21-22,28H,6,13H2,1-5H3/t21-,22+/m0/s1
InChIKeyHUYZHDYBAHZQSL-FCHUYYIVSA-N
MW452.99 g/mol
LogP4.59
Rot. Bonds6

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

3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1,5-dimethylpyrazin-2-one (PubChem CID 11259529) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 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]-1,5-dimethylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1,5-dimethylpyrazin-2-one
PubChem CID11259529
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1,5-dimethylpyrazin-2-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)c(=O)n1C
InChIInChI=1S/C25H29ClN4O2/c1-6-32-21-13-16-9-7-8-10-18(16)22(21)28-24-15(2)27-23(25(31)30(24)5)19-12-11-17(29(3)4)14-20(19)26/h7-12,14,21-22,28H,6,13H2,1-5H3/t21-,22+/m0/s1
InChIKeyHUYZHDYBAHZQSL-FCHUYYIVSA-N
XLogP4.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.59
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]-1,5-dimethylpyrazin-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]-1,5-dimethylpyrazin-2-one (CID 11259529) is 3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1,5-dimethylpyrazin-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]-1,5-dimethylpyrazin-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]-1,5-dimethylpyrazin-2-one is CCO[C@H]1Cc2ccccc2[C@H]1Nc1c(C)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]-1,5-dimethylpyrazin-2-one?
The InChIKey is HUYZHDYBAHZQSL-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-6-32-21-13-16-9-7-8-10-18(16)22(21)28-24-15(2)27-23(25(31)30(24)5)19-12-11-17(29(3)4)14-20(19)26/h7-12,14,21-22,28H,6,13H2,1-5H3/t21-,22+/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]-1,5-dimethylpyrazin-2-one?
3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1,5-dimethylpyrazin-2-one has a molecular weight of 452.99 g/mol, XLogP of 4.59, 6 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]-1,5-dimethylpyrazin-2-one is sourced from PubChem (CID 11259529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).