(5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C24H18BrCl2N3O3 — CID 1304616

IUPAC(5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)[C@](CCc2ccncc2)(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C24H18BrCl2N3O3/c25-17-4-6-18(7-5-17)30-22(32)24(21(31)29-23(30)33,11-8-15-9-12-28-13-10-15)14-16-2-1-3-19(26)20(16)27/h1-7,9-10,12-13H,8,11,14H2,(H,29,31,33)/t24-/m0/s1
InChIKeySMSOKPXVDHTHHH-DEOSSOPVSA-N
MW547.24 g/mol
LogP5.60
Rot. Bonds6

About (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1304616) has the molecular formula C24H18BrCl2N3O3 and a molecular weight of 547.24 g/mol. Its IUPAC name is (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID1304616
Molecular FormulaC24H18BrCl2N3O3
Molecular Weight547.24 g/mol
Exact Mass544.99
IUPAC Name(5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)[C@](CCc2ccncc2)(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C24H18BrCl2N3O3/c25-17-4-6-18(7-5-17)30-22(32)24(21(31)29-23(30)33,11-8-15-9-12-28-13-10-15)14-16-2-1-3-19(26)20(16)27/h1-7,9-10,12-13H,8,11,14H2,(H,29,31,33)/t24-/m0/s1
InChIKeySMSOKPXVDHTHHH-DEOSSOPVSA-N
XLogP5.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.24
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 1304616) is (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)[C@](CCc2ccncc2)(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SMSOKPXVDHTHHH-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H18BrCl2N3O3/c25-17-4-6-18(7-5-17)30-22(32)24(21(31)29-23(30)33,11-8-15-9-12-28-13-10-15)14-16-2-1-3-19(26)20(16)27/h1-7,9-10,12-13H,8,11,14H2,(H,29,31,33)/t24-/m0/s1.
What are the key properties of (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 547.24 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1304616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).