6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione

C22H25F2N5O2 — CID 155809932

IUPAC6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCN(C)CCCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H25F2N5O2/c1-27(2)13-3-12-25-20-26-21(30)29(15-17-6-10-19(24)11-7-17)22(31)28(20)14-16-4-8-18(23)9-5-16/h4-11H,3,12-15H2,1-2H3,(H,25,26,30)
InChIKeyLZSLLONGIXEFGI-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.14
Rot. Bonds9

About 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione

6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 155809932) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID155809932
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCN(C)CCCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H25F2N5O2/c1-27(2)13-3-12-25-20-26-21(30)29(15-17-6-10-19(24)11-7-17)22(31)28(20)14-16-4-8-18(23)9-5-16/h4-11H,3,12-15H2,1-2H3,(H,25,26,30)
InChIKeyLZSLLONGIXEFGI-UHFFFAOYSA-N
XLogP2.14
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[1-[(4-Methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677472
4-amino-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 118577456
4-Benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 146364023
1-Benzyl-3-[8-(4-imino-2-oxo-1,3,5-triazacyclotridec-1-yl)octyl]guanidine
CID 44225597
4-Ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 136728217
4-[(3-Fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421242
4-[(4-Fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421326
4-[(2-Fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421352
1-Benzyl-3-[3-(4-fluorophenyl)propyl]urea
CID 118398519
1,3-bis[8-[(N'-benzylcarbamimidoyl)amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea
CID 132015224
4-(4-Fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one
CID 137129944
1-(2-(5-Benzyl-1-(4-fluorobenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950301

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 155809932) is 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione is CN(C)CCCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is LZSLLONGIXEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-27(2)13-3-12-25-20-26-21(30)29(15-17-6-10-19(24)11-7-17)22(31)28(20)14-16-4-8-18(23)9-5-16/h4-11H,3,12-15H2,1-2H3,(H,25,26,30).
What are the key properties of 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 429.47 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propylamino]-1,3-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 155809932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).