[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C23H21Cl2N3O3 — CID 11213276

IUPAC[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(Cl)cc2Cl)c(=O)n1C
InChIInChI=1S/C23H21Cl2N3O3/c1-12-22(27-20-16-7-5-4-6-14(16)10-19(20)31-13(2)29)28(3)23(30)21(26-12)17-9-8-15(24)11-18(17)25/h4-9,11,19-20,27H,10H2,1-3H3/t19-,20+/m0/s1
InChIKeySQNZIZBJKKPNMK-VQTJNVASSA-N
MW458.35 g/mol
LogP4.70
Rot. Bonds4

About [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 11213276) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID11213276
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(Cl)cc2Cl)c(=O)n1C
InChIInChI=1S/C23H21Cl2N3O3/c1-12-22(27-20-16-7-5-4-6-14(16)10-19(20)31-13(2)29)28(3)23(30)21(26-12)17-9-8-15(24)11-18(17)25/h4-9,11,19-20,27H,10H2,1-3H3/t19-,20+/m0/s1
InChIKeySQNZIZBJKKPNMK-VQTJNVASSA-N
XLogP4.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 9955791
[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10238748
[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10288947
[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10310851
3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1,5-diethylpyrazin-2-one
CID 11225403
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
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
3-(2,4-dichlorophenyl)-6-[[(1R,2R)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-5-ethyl-1-methylpyrazin-2-one
CID 11317064
[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 11329124
[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 11340412
[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 11352419
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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 11213276) is [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CC(=O)O[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(Cl)cc2Cl)c(=O)n1C.
What is the InChIKey of [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is SQNZIZBJKKPNMK-VQTJNVASSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-12-22(27-20-16-7-5-4-6-14(16)10-19(20)31-13(2)29)28(3)23(30)21(26-12)17-9-8-15(24)11-18(17)25/h4-9,11,19-20,27H,10H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 458.35 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[5-(2,4-dichlorophenyl)-1,3-dimethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 11213276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).