(5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

C21H22N2O4 — CID 1256748

IUPAC(5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(C[C@H]2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-3-14-5-9-16(10-6-14)23-20(25)18(19(24)22-21(23)26)13-15-7-11-17(12-8-15)27-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,22,24,26)/t18-/m0/s1
InChIKeyYOJVLLAPQLGQGQ-SFHVURJKSA-N
MW366.42 g/mol
LogP3.09
Rot. Bonds6

About (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

(5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1256748) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1256748
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(C[C@H]2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-3-14-5-9-16(10-6-14)23-20(25)18(19(24)22-21(23)26)13-15-7-11-17(12-8-15)27-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,22,24,26)/t18-/m0/s1
InChIKeyYOJVLLAPQLGQGQ-SFHVURJKSA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.09
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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Related Compounds

(5R)-5-[(2,4-dimethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1273424
1-(4-ethoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 115946079
(3S)-3-[(4-ethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367123
5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033752
5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3125290
5-[(4-ethoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2296042
(3R)-3-[(4-ethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 51539527
(5Z)-1-(4-ethoxyphenyl)-5-[2-(4-ethoxyphenyl)ethylidene]-1,3-diazinane-2,4,6-trione
CID 58957349
(3aS,7aR)-2-(4-ethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7032574
1-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2865163
(5R)-5-ethyl-1-phenyl-1,3-diazinane-2,4,6-trione
CID 871927
(1R,2S,6R,7S)-4-(4-ethoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11880247

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (CID 1256748) is (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(C[C@H]2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1.
What is the InChIKey of (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YOJVLLAPQLGQGQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-14-5-9-16(10-6-14)23-20(25)18(19(24)22-21(23)26)13-15-7-11-17(12-8-15)27-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,22,24,26)/t18-/m0/s1.
What are the key properties of (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
(5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 366.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1256748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).