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

C23H22N4O5S — CID 24754207

IUPAC4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1C
InChIInChI=1S/C23H22N4O5S/c1-14-16(6-4-7-20(14)27-33(29,30)24-3)12-19-15(2)18-9-8-17(13-21(18)32-22(19)28)31-23-25-10-5-11-26-23/h4-11,13,24,27H,12H2,1-3H3
InChIKeyITFLUPZBSHAGMZ-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.46
Rot. Bonds7

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

4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 24754207) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one
PubChem CID24754207
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1C
InChIInChI=1S/C23H22N4O5S/c1-14-16(6-4-7-20(14)27-33(29,30)24-3)12-19-15(2)18-9-8-17(13-21(18)32-22(19)28)31-23-25-10-5-11-26-23/h4-11,13,24,27H,12H2,1-3H3
InChIKeyITFLUPZBSHAGMZ-UHFFFAOYSA-N
XLogP3.46
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.46
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-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one (CID 24754207) is 4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1C.
What is the InChIKey of 4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is ITFLUPZBSHAGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-14-16(6-4-7-20(14)27-33(29,30)24-3)12-19-15(2)18-9-8-17(13-21(18)32-22(19)28)31-23-25-10-5-11-26-23/h4-11,13,24,27H,12H2,1-3H3.
What are the key properties of 4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one?
4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one has a molecular weight of 466.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-methyl-3-(methylsulfamoylamino)phenyl]methyl]-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 24754207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).