(2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one

C21H24BrN3O2 — CID 46192242

IUPAC(2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one
SMILESCC(=O)CCN1[C@@H](C(C)C)C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H24BrN3O2/c1-14(2)19-21(27)25(18-6-4-5-12-23-18)20(24(19)13-11-15(3)26)16-7-9-17(22)10-8-16/h4-10,12,14,19-20H,11,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyLWNDWAADPKNNDP-PMACEKPBSA-N
MW430.35 g/mol
LogP4.20
Rot. Bonds6

About (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one

(2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one (PubChem CID 46192242) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one.

Molecular Properties

Compound Name(2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one
PubChem CID46192242
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name(2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one
SMILESCC(=O)CCN1[C@@H](C(C)C)C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H24BrN3O2/c1-14(2)19-21(27)25(18-6-4-5-12-23-18)20(24(19)13-11-15(3)26)16-7-9-17(22)10-8-16/h4-10,12,14,19-20H,11,13H2,1-3H3/t19-,20-/m0/s1
InChIKeyLWNDWAADPKNNDP-PMACEKPBSA-N
XLogP4.20
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one?
The IUPAC name of (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one (CID 46192242) is (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one.
What is the SMILES notation for (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one?
The canonical SMILES for (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one is CC(=O)CCN1[C@@H](C(C)C)C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one?
The InChIKey is LWNDWAADPKNNDP-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-14(2)19-21(27)25(18-6-4-5-12-23-18)20(24(19)13-11-15(3)26)16-7-9-17(22)10-8-16/h4-10,12,14,19-20H,11,13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one?
(2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one has a molecular weight of 430.35 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(4-bromophenyl)-1-(3-oxobutyl)-5-propan-2-yl-3-pyridin-2-ylimidazolidin-4-one is sourced from PubChem (CID 46192242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).