4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one

C27H21N3O3 — CID 46702558

IUPAC4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(COc3ccc(-c4cc(-c5ccccc5)nc(N)n4)cc3)cc(=O)oc2c1
InChIInChI=1S/C27H21N3O3/c1-17-7-12-22-20(14-26(31)33-25(22)13-17)16-32-21-10-8-19(9-11-21)24-15-23(29-27(28)30-24)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H2,28,29,30)
InChIKeyJYZOQDLYUFPOBY-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.39
Rot. Bonds5

About 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one

4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one (PubChem CID 46702558) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one
PubChem CID46702558
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(COc3ccc(-c4cc(-c5ccccc5)nc(N)n4)cc3)cc(=O)oc2c1
InChIInChI=1S/C27H21N3O3/c1-17-7-12-22-20(14-26(31)33-25(22)13-17)16-32-21-10-8-19(9-11-21)24-15-23(29-27(28)30-24)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H2,28,29,30)
InChIKeyJYZOQDLYUFPOBY-UHFFFAOYSA-N
XLogP5.39
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one (CID 46702558) is 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one is Cc1ccc2c(COc3ccc(-c4cc(-c5ccccc5)nc(N)n4)cc3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one?
The InChIKey is JYZOQDLYUFPOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-17-7-12-22-20(14-26(31)33-25(22)13-17)16-32-21-10-8-19(9-11-21)24-15-23(29-27(28)30-24)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H2,28,29,30).
What are the key properties of 4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one?
4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-7-methylchromen-2-one has a molecular weight of 435.48 g/mol, XLogP of 5.39, 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]-7-methylchromen-2-one is sourced from PubChem (CID 46702558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).