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

C20H21FN8O4S — CID 155519064

IUPAC1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H21FN8O4S/c21-13-1-3-14(4-2-13)23-17-25-18(27-19(26-17)29-9-11-33-12-10-29)28-20(30)24-15-5-7-16(8-6-15)34(22,31)32/h1-8H,9-12H2,(H2,22,31,32)(H3,23,24,25,26,27,28,30)
InChIKeyNIMVSIFRQCVXMU-UHFFFAOYSA-N
MW488.51 g/mol
LogP1.88
Rot. Bonds6

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

1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155519064) has the molecular formula C20H21FN8O4S and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155519064
Molecular FormulaC20H21FN8O4S
Molecular Weight488.51 g/mol
Exact Mass488.14
IUPAC Name1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H21FN8O4S/c21-13-1-3-14(4-2-13)23-17-25-18(27-19(26-17)29-9-11-33-12-10-29)28-20(30)24-15-5-7-16(8-6-15)34(22,31)32/h1-8H,9-12H2,(H2,22,31,32)(H3,23,24,25,26,27,28,30)
InChIKeyNIMVSIFRQCVXMU-UHFFFAOYSA-N
XLogP1.88
TPSA164.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155519064) is 1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is NIMVSIFRQCVXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O4S/c21-13-1-3-14(4-2-13)23-17-25-18(27-19(26-17)29-9-11-33-12-10-29)28-20(30)24-15-5-7-16(8-6-15)34(22,31)32/h1-8H,9-12H2,(H2,22,31,32)(H3,23,24,25,26,27,28,30).
What are the key properties of 1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 488.51 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155519064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).