6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione

C24H30ClFN4O2 — CID 163427217

IUPAC6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC=CCC(=CC(C)=CF)Cn1c(NC(C)c2ccc(Cl)cc2)nc(=O)n(C(C)C)c1=O
InChIInChI=1S/C24H30ClFN4O2/c1-6-7-8-19(13-17(4)14-26)15-29-22(28-23(31)30(16(2)3)24(29)32)27-18(5)20-9-11-21(25)12-10-20/h6-7,9-14,16,18H,8,15H2,1-5H3,(H,27,28,31)
InChIKeyANNZGJGXFRIZTP-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.58
Rot. Bonds9

About 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione

6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 163427217) has the molecular formula C24H30ClFN4O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID163427217
Molecular FormulaC24H30ClFN4O2
Molecular Weight460.98 g/mol
Exact Mass460.20
IUPAC Name6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC=CCC(=CC(C)=CF)Cn1c(NC(C)c2ccc(Cl)cc2)nc(=O)n(C(C)C)c1=O
InChIInChI=1S/C24H30ClFN4O2/c1-6-7-8-19(13-17(4)14-26)15-29-22(28-23(31)30(16(2)3)24(29)32)27-18(5)20-9-11-21(25)12-10-20/h6-7,9-14,16,18H,8,15H2,1-5H3,(H,27,28,31)
InChIKeyANNZGJGXFRIZTP-UHFFFAOYSA-N
XLogP5.58
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 306771
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CID 90677473
6-[1-(4-Chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
CID 76821409
1,1'-Hexamethylenebis(3-(4-chlorobenzyl)-3-methylurea)
CID 307322
1-Benzyl-3-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]urea
CID 11573773
1-(2-(5-(3,4-Dichlorobenzyl)-1-hexyl-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45267225
1-(2-(1-Benzyl-5-(4-chloro-2-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45272355
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CID 22756530
[[(4-Chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium
CID 24778068
1-[(4-Chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea
CID 75394130
1-[(4-Chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 177643630
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CID 177644291

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 163427217) is 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is CC=CCC(=CC(C)=CF)Cn1c(NC(C)c2ccc(Cl)cc2)nc(=O)n(C(C)C)c1=O.
What is the InChIKey of 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is ANNZGJGXFRIZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O2/c1-6-7-8-19(13-17(4)14-26)15-29-22(28-23(31)30(16(2)3)24(29)32)27-18(5)20-9-11-21(25)12-10-20/h6-7,9-14,16,18H,8,15H2,1-5H3,(H,27,28,31).
What are the key properties of 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 460.98 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)ethylamino]-1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 163427217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).