4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one

C26H18ClN3O3 — CID 46702559

IUPAC4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one
SMILESNc1nc(-c2ccccc2)cc(-c2ccc(OCc3cc(=O)oc4ccc(Cl)cc34)cc2)n1
InChIInChI=1S/C26H18ClN3O3/c27-19-8-11-24-21(13-19)18(12-25(31)33-24)15-32-20-9-6-17(7-10-20)23-14-22(29-26(28)30-23)16-4-2-1-3-5-16/h1-14H,15H2,(H2,28,29,30)
InChIKeyOLMJKEBWWCVPFR-UHFFFAOYSA-N
MW455.90 g/mol
LogP5.73
Rot. Bonds5

About 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one

4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one (PubChem CID 46702559) has the molecular formula C26H18ClN3O3 and a molecular weight of 455.90 g/mol. Its IUPAC name is 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one
PubChem CID46702559
Molecular FormulaC26H18ClN3O3
Molecular Weight455.90 g/mol
Exact Mass455.10
IUPAC Name4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one
SMILESNc1nc(-c2ccccc2)cc(-c2ccc(OCc3cc(=O)oc4ccc(Cl)cc34)cc2)n1
InChIInChI=1S/C26H18ClN3O3/c27-19-8-11-24-21(13-19)18(12-25(31)33-24)15-32-20-9-6-17(7-10-20)23-14-22(29-26(28)30-23)16-4-2-1-3-5-16/h1-14H,15H2,(H2,28,29,30)
InChIKeyOLMJKEBWWCVPFR-UHFFFAOYSA-N
XLogP5.73
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one?
The IUPAC name of 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one (CID 46702559) is 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one.
What is the SMILES notation for 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one?
The canonical SMILES for 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one is Nc1nc(-c2ccccc2)cc(-c2ccc(OCc3cc(=O)oc4ccc(Cl)cc34)cc2)n1.
What is the InChIKey of 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one?
The InChIKey is OLMJKEBWWCVPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3/c27-19-8-11-24-21(13-19)18(12-25(31)33-24)15-32-20-9-6-17(7-10-20)23-14-22(29-26(28)30-23)16-4-2-1-3-5-16/h1-14H,15H2,(H2,28,29,30).
What are the key properties of 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one?
4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one has a molecular weight of 455.90 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one is sourced from PubChem (CID 46702559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).