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

C21H19N5O5S — CID 59139472

IUPAC4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Nc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1
InChIInChI=1S/C21H19N5O5S/c1-13-17-8-7-16(30-21-23-9-4-10-24-21)12-18(17)31-20(27)19(13)25-14-5-3-6-15(11-14)26-32(28,29)22-2/h3-12,22,25-26H,1-2H3
InChIKeyAHVPJUFHNLJJBB-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.30
Rot. Bonds7

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

4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 59139472) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one
PubChem CID59139472
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one
SMILESCNS(=O)(=O)Nc1cccc(Nc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1
InChIInChI=1S/C21H19N5O5S/c1-13-17-8-7-16(30-21-23-9-4-10-24-21)12-18(17)31-20(27)19(13)25-14-5-3-6-15(11-14)26-32(28,29)22-2/h3-12,22,25-26H,1-2H3
InChIKeyAHVPJUFHNLJJBB-UHFFFAOYSA-N
XLogP3.30
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)anilino]-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one (CID 59139472) is 4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one is CNS(=O)(=O)Nc1cccc(Nc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1.
What is the InChIKey of 4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is AHVPJUFHNLJJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-13-17-8-7-16(30-21-23-9-4-10-24-21)12-18(17)31-20(27)19(13)25-14-5-3-6-15(11-14)26-32(28,29)22-2/h3-12,22,25-26H,1-2H3.
What are the key properties of 4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one?
4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one has a molecular weight of 453.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 59139472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).