1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

C17H20N6O5S — CID 19695686

IUPAC1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C#CC(C)OC)n1
InChIInChI=1S/C17H20N6O5S/c1-11(27-3)9-10-13-7-5-6-8-14(13)22-29(25,26)23-16(24)20-15-18-12(2)19-17(21-15)28-4/h5-8,11,22H,1-4H3,(H2,18,19,20,21,23,24)
InChIKeyZRHOCNGFCXBSFD-UHFFFAOYSA-N
MW420.45 g/mol
LogP1.05
Rot. Bonds6

About 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (PubChem CID 19695686) has the molecular formula C17H20N6O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
PubChem CID19695686
Molecular FormulaC17H20N6O5S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Name1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C#CC(C)OC)n1
InChIInChI=1S/C17H20N6O5S/c1-11(27-3)9-10-13-7-5-6-8-14(13)22-29(25,26)23-16(24)20-15-18-12(2)19-17(21-15)28-4/h5-8,11,22H,1-4H3,(H2,18,19,20,21,23,24)
InChIKeyZRHOCNGFCXBSFD-UHFFFAOYSA-N
XLogP1.05
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (CID 19695686) is 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is COc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C#CC(C)OC)n1.
What is the InChIKey of 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The InChIKey is ZRHOCNGFCXBSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O5S/c1-11(27-3)9-10-13-7-5-6-8-14(13)22-29(25,26)23-16(24)20-15-18-12(2)19-17(21-15)28-4/h5-8,11,22H,1-4H3,(H2,18,19,20,21,23,24).
What are the key properties of 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea has a molecular weight of 420.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methoxybut-1-ynyl)phenyl]sulfamoyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 19695686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).