1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea

C12H18N6O5S — CID 70490365

IUPAC1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea
SMILESCNC(C)=C(C(C)=O)S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C12H18N6O5S/c1-6(13-4)9(7(2)19)24(21,22)18-11(20)16-10-14-8(3)15-12(17-10)23-5/h13H,1-5H3,(H2,14,15,16,17,18,20)
InChIKeyVYBJSYDPVNSKOW-UHFFFAOYSA-N
MW358.38 g/mol
LogP-0.32
Rot. Bonds6

About 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea

1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea (PubChem CID 70490365) has the molecular formula C12H18N6O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea
PubChem CID70490365
Molecular FormulaC12H18N6O5S
Molecular Weight358.38 g/mol
Exact Mass358.11
IUPAC Name1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea
SMILESCNC(C)=C(C(C)=O)S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C12H18N6O5S/c1-6(13-4)9(7(2)19)24(21,22)18-11(20)16-10-14-8(3)15-12(17-10)23-5/h13H,1-5H3,(H2,14,15,16,17,18,20)
InChIKeyVYBJSYDPVNSKOW-UHFFFAOYSA-N
XLogP-0.32
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylurea
CID 13188538
N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)acetamide
CID 14076289
ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate
CID 70417290
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
CID 88679981
CID 88679981
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 13469890
methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate
CID 142801401
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
1-(2-chloro-5-propan-2-ylphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 139201725
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
1-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]pyrrole-3-carboxylic acid
CID 23185534
methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate
CID 142673735

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea?
The IUPAC name of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea (CID 70490365) is 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea.
What is the SMILES notation for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea?
The canonical SMILES for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea is CNC(C)=C(C(C)=O)S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.
What is the InChIKey of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea?
The InChIKey is VYBJSYDPVNSKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O5S/c1-6(13-4)9(7(2)19)24(21,22)18-11(20)16-10-14-8(3)15-12(17-10)23-5/h13H,1-5H3,(H2,14,15,16,17,18,20).
What are the key properties of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea?
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea has a molecular weight of 358.38 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea is sourced from PubChem (CID 70490365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).