1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea

C17H20N6O5S — CID 19695695

IUPAC1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea
SMILESCCOCC#Cc1ccccc1N(C(=O)Nc1nc(C)nc(OC)n1)S(N)(=O)=O
InChIInChI=1S/C17H20N6O5S/c1-4-28-11-7-9-13-8-5-6-10-14(13)23(29(18,25)26)17(24)22-15-19-12(2)20-16(21-15)27-3/h5-6,8,10H,4,11H2,1-3H3,(H2,18,25,26)(H,19,20,21,22,24)
InChIKeyATGIPTWXBOCIFC-UHFFFAOYSA-N
MW420.45 g/mol
LogP0.82
Rot. Bonds6

About 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea

1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea (PubChem CID 19695695) has the molecular formula C17H20N6O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea.

Molecular Properties

Compound Name1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea
PubChem CID19695695
Molecular FormulaC17H20N6O5S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Name1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea
SMILESCCOCC#Cc1ccccc1N(C(=O)Nc1nc(C)nc(OC)n1)S(N)(=O)=O
InChIInChI=1S/C17H20N6O5S/c1-4-28-11-7-9-13-8-5-6-10-14(13)23(29(18,25)26)17(24)22-15-19-12(2)20-16(21-15)27-3/h5-6,8,10H,4,11H2,1-3H3,(H2,18,25,26)(H,19,20,21,22,24)
InChIKeyATGIPTWXBOCIFC-UHFFFAOYSA-N
XLogP0.82
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]-N,N-dimethylprop-2-ynamide
CID 67645131
1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea
CID 19695685
2-ethoxyethyl N-(benzenesulfonyl)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]carbamate
CID 54471108
N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)acetamide
CID 14076289
3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-(2-methoxyethoxysulfamoyl)-1-phenylurea
CID 175236571
2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide
CID 142784147
1-(3-ethoxy-2-methoxyphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 70498319
ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 21473150
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
1-[2-(3,3-difluorobutyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 19757429
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 173067641
CID 88679981
CID 88679981

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea?
The IUPAC name of 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea (CID 19695695) is 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea.
What is the SMILES notation for 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea?
The canonical SMILES for 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea is CCOCC#Cc1ccccc1N(C(=O)Nc1nc(C)nc(OC)n1)S(N)(=O)=O.
What is the InChIKey of 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea?
The InChIKey is ATGIPTWXBOCIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O5S/c1-4-28-11-7-9-13-8-5-6-10-14(13)23(29(18,25)26)17(24)22-15-19-12(2)20-16(21-15)27-3/h5-6,8,10H,4,11H2,1-3H3,(H2,18,25,26)(H,19,20,21,22,24).
What are the key properties of 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea?
1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea has a molecular weight of 420.45 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea is sourced from PubChem (CID 19695695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).