1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea

C15H18N4O7S2 — CID 88751537

IUPAC1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea
SMILESCOc1cc(C)nc(CONC(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C15H18N4O7S2/c1-10-8-14(25-2)17-13(16-10)9-26-18-15(20)19-28(23,24)12-7-5-4-6-11(12)27(3,21)22/h4-8H,9H2,1-3H3,(H2,18,19,20)
InChIKeyYQJRCHJRGFYPME-UHFFFAOYSA-N
MW430.46 g/mol
LogP0.32
Rot. Bonds7

About 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea

1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea (PubChem CID 88751537) has the molecular formula C15H18N4O7S2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea
PubChem CID88751537
Molecular FormulaC15H18N4O7S2
Molecular Weight430.46 g/mol
Exact Mass430.06
IUPAC Name1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea
SMILESCOc1cc(C)nc(CONC(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C15H18N4O7S2/c1-10-8-14(25-2)17-13(16-10)9-26-18-15(20)19-28(23,24)12-7-5-4-6-11(12)27(3,21)22/h4-8H,9H2,1-3H3,(H2,18,19,20)
InChIKeyYQJRCHJRGFYPME-UHFFFAOYSA-N
XLogP0.32
TPSA153.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea?
The IUPAC name of 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea (CID 88751537) is 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea?
The canonical SMILES for 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea is COc1cc(C)nc(CONC(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea?
The InChIKey is YQJRCHJRGFYPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O7S2/c1-10-8-14(25-2)17-13(16-10)9-26-18-15(20)19-28(23,24)12-7-5-4-6-11(12)27(3,21)22/h4-8H,9H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea?
1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea has a molecular weight of 430.46 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-6-methylpyrimidin-2-yl)methoxy]-3-(2-methylsulfonylphenyl)sulfonylurea is sourced from PubChem (CID 88751537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).