1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

C20H18FN3O4 — CID 7584153

IUPAC1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CC/N=C/C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H18FN3O4/c1-28-16-8-2-13(3-9-16)10-11-22-12-17-18(25)23-20(27)24(19(17)26)15-6-4-14(21)5-7-15/h2-9,12,17H,10-11H2,1H3,(H,23,25,27)/b22-12+
InChIKeyKSDDYHRLTBJIHG-WSDLNYQXSA-N
MW383.38 g/mol
LogP2.35
Rot. Bonds6

About 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7584153) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7584153
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CC/N=C/C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C20H18FN3O4/c1-28-16-8-2-13(3-9-16)10-11-22-12-17-18(25)23-20(27)24(19(17)26)15-6-4-14(21)5-7-15/h2-9,12,17H,10-11H2,1H3,(H,23,25,27)/b22-12+
InChIKeyKSDDYHRLTBJIHG-WSDLNYQXSA-N
XLogP2.35
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368076
(5S)-5-[(4-butylphenyl)iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340674
(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 6996913
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137
(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340667
2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7367917
2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358649
4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 41016845
(5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 7048952
dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7368251

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7584153) is 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is COc1ccc(CC/N=C/C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is KSDDYHRLTBJIHG-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-28-16-8-2-13(3-9-16)10-11-22-12-17-18(25)23-20(27)24(19(17)26)15-6-4-14(21)5-7-15/h2-9,12,17H,10-11H2,1H3,(H,23,25,27)/b22-12+.
What are the key properties of 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 383.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7584153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).