4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one

C22H20N4O5S — CID 58102283

IUPAC4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1
InChIInChI=1S/C22H20N4O5S/c1-14-18-8-7-17(30-22-24-9-4-10-25-22)13-20(18)31-21(27)19(14)12-15-5-3-6-16(11-15)26-32(28,29)23-2/h3-11,13,23,26H,12H2,1-2H3
InChIKeyCOQNCPVGLFUJMF-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.15
Rot. Bonds7

About 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one

4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 58102283) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one
PubChem CID58102283
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1
InChIInChI=1S/C22H20N4O5S/c1-14-18-8-7-17(30-22-24-9-4-10-25-22)13-20(18)31-21(27)19(14)12-15-5-3-6-16(11-15)26-32(28,29)23-2/h3-11,13,23,26H,12H2,1-2H3
InChIKeyCOQNCPVGLFUJMF-UHFFFAOYSA-N
XLogP3.15
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one (CID 58102283) is 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1.
What is the InChIKey of 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is COQNCPVGLFUJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-14-18-8-7-17(30-22-24-9-4-10-25-22)13-20(18)31-21(27)19(14)12-15-5-3-6-16(11-15)26-32(28,29)23-2/h3-11,13,23,26H,12H2,1-2H3.
What are the key properties of 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one?
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one has a molecular weight of 452.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 58102283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).