1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

C18H19FN8O3S — CID 155549677

IUPAC1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESCN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H19FN8O3S/c1-27(2)17-24-15(21-12-5-3-11(19)4-6-12)23-16(25-17)26-18(28)22-13-7-9-14(10-8-13)31(20,29)30/h3-10H,1-2H3,(H2,20,29,30)(H3,21,22,23,24,25,26,28)
InChIKeyGZSIUERFBZSOQB-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.11
Rot. Bonds6

About 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155549677) has the molecular formula C18H19FN8O3S and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155549677
Molecular FormulaC18H19FN8O3S
Molecular Weight446.47 g/mol
Exact Mass446.13
IUPAC Name1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESCN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H19FN8O3S/c1-27(2)17-24-15(21-12-5-3-11(19)4-6-12)23-16(25-17)26-18(28)22-13-7-9-14(10-8-13)31(20,29)30/h3-10H,1-2H3,(H2,20,29,30)(H3,21,22,23,24,25,26,28)
InChIKeyGZSIUERFBZSOQB-UHFFFAOYSA-N
XLogP2.11
TPSA155.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea with MolForge

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Related Compounds

5-Amino-3-[[4-(aminosulfonyl)phenyl]amino]-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carboxamide
CID 5330811
4-(4,6-Diethoxy-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395202
4-(4,6-Dimethoxy-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395107
4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 73894059
4-(4,6-Bis-dimethylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 11688636
4-[(4-Anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 24877657
4-[(4-Anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 35871284
4-(4,6-Bis-methylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395149
4-(4,6-Bis-propylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399335
4-(4,6-Bis-isopropylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399371
4-(4,6-Bis-butylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399437
4-[4,6-Bis-(2-diethylamino-ethylamino)-[1,3,5]triazin-2-ylamino]-benzenesulfonamide
CID 44399459

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155549677) is 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is GZSIUERFBZSOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN8O3S/c1-27(2)17-24-15(21-12-5-3-11(19)4-6-12)23-16(25-17)26-18(28)22-13-7-9-14(10-8-13)31(20,29)30/h3-10H,1-2H3,(H2,20,29,30)(H3,21,22,23,24,25,26,28).
What are the key properties of 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 446.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155549677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).