1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone

C22H28Cl2N4O2 — CID 10238466

IUPAC1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone
SMILESCCOC1CN(C(C)=O)CC1Nc1nc(CC)c(-c2ccc(Cl)cc2Cl)nc1CC
InChIInChI=1S/C22H28Cl2N4O2/c1-5-17-21(15-9-8-14(23)10-16(15)24)25-18(6-2)22(26-17)27-19-11-28(13(4)29)12-20(19)30-7-3/h8-10,19-20H,5-7,11-12H2,1-4H3,(H,26,27)
InChIKeyYWPYIKHPQNJFPX-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.62
Rot. Bonds7

About 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone

1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone (PubChem CID 10238466) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone
PubChem CID10238466
Molecular FormulaC22H28Cl2N4O2
Molecular Weight451.40 g/mol
Exact Mass450.16
IUPAC Name1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone
SMILESCCOC1CN(C(C)=O)CC1Nc1nc(CC)c(-c2ccc(Cl)cc2Cl)nc1CC
InChIInChI=1S/C22H28Cl2N4O2/c1-5-17-21(15-9-8-14(23)10-16(15)24)25-18(6-2)22(26-17)27-19-11-28(13(4)29)12-20(19)30-7-3/h8-10,19-20H,5-7,11-12H2,1-4H3,(H,26,27)
InChIKeyYWPYIKHPQNJFPX-UHFFFAOYSA-N
XLogP4.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone (CID 10238466) is 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone is CCOC1CN(C(C)=O)CC1Nc1nc(CC)c(-c2ccc(Cl)cc2Cl)nc1CC.
What is the InChIKey of 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone?
The InChIKey is YWPYIKHPQNJFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O2/c1-5-17-21(15-9-8-14(23)10-16(15)24)25-18(6-2)22(26-17)27-19-11-28(13(4)29)12-20(19)30-7-3/h8-10,19-20H,5-7,11-12H2,1-4H3,(H,26,27).
What are the key properties of 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone?
1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone has a molecular weight of 451.40 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]amino]-4-ethoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 10238466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).