1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea

C13H14N6O6S — CID 13282691

IUPAC1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N6O6S/c1-8-14-11(17-13(15-8)25-2)16-12(20)18-26(23,24)7-9-5-3-4-6-10(9)19(21)22/h3-6H,7H2,1-2H3,(H2,14,15,16,17,18,20)
InChIKeyNYOVEYKGZYLOPT-UHFFFAOYSA-N
MW382.36 g/mol
LogP0.75
Rot. Bonds6

About 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea

1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea (PubChem CID 13282691) has the molecular formula C13H14N6O6S and a molecular weight of 382.36 g/mol. Its IUPAC name is 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea
PubChem CID13282691
Molecular FormulaC13H14N6O6S
Molecular Weight382.36 g/mol
Exact Mass382.07
IUPAC Name1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N6O6S/c1-8-14-11(17-13(15-8)25-2)16-12(20)18-26(23,24)7-9-5-3-4-6-10(9)19(21)22/h3-6H,7H2,1-2H3,(H2,14,15,16,17,18,20)
InChIKeyNYOVEYKGZYLOPT-UHFFFAOYSA-N
XLogP0.75
TPSA166.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 19418318
1-[2-chloro-6-(2-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 67825201
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 173067641
N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)acetamide
CID 14076289
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
1-[2-(cyclopenten-1-yl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 13097393
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea?
The IUPAC name of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea (CID 13282691) is 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea.
What is the SMILES notation for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea?
The canonical SMILES for 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea is COc1nc(C)nc(NC(=O)NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea?
The InChIKey is NYOVEYKGZYLOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O6S/c1-8-14-11(17-13(15-8)25-2)16-12(20)18-26(23,24)7-9-5-3-4-6-10(9)19(21)22/h3-6H,7H2,1-2H3,(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-nitrophenyl)methylsulfonyl]urea?
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea has a molecular weight of 382.36 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 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-nitrophenyl)methylsulfonyl]urea is sourced from PubChem (CID 13282691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).