1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea

C16H19N5O6S — CID 70527394

IUPAC1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCC2CC2)nc(OC)n1
InChIInChI=1S/C16H19N5O6S/c1-25-15-18-13(19-16(20-15)26-2)17-14(22)21-28(23,24)12-6-4-3-5-11(12)27-9-10-7-8-10/h3-6,10H,7-9H2,1-2H3,(H2,17,18,19,20,21,22)
InChIKeyFUCQLVNMJUNNQV-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.19
Rot. Bonds8

About 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea

1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea (PubChem CID 70527394) has the molecular formula C16H19N5O6S and a molecular weight of 409.42 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
PubChem CID70527394
Molecular FormulaC16H19N5O6S
Molecular Weight409.42 g/mol
Exact Mass409.11
IUPAC Name1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCC2CC2)nc(OC)n1
InChIInChI=1S/C16H19N5O6S/c1-25-15-18-13(19-16(20-15)26-2)17-14(22)21-28(23,24)12-6-4-3-5-11(12)27-9-10-7-8-10/h3-6,10H,7-9H2,1-2H3,(H2,17,18,19,20,21,22)
InChIKeyFUCQLVNMJUNNQV-UHFFFAOYSA-N
XLogP1.19
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea (CID 70527394) is 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea is COc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCC2CC2)nc(OC)n1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The InChIKey is FUCQLVNMJUNNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O6S/c1-25-15-18-13(19-16(20-15)26-2)17-14(22)21-28(23,24)12-6-4-3-5-11(12)27-9-10-7-8-10/h3-6,10H,7-9H2,1-2H3,(H2,17,18,19,20,21,22).
What are the key properties of 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea has a molecular weight of 409.42 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 70527394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).