2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol

C25H18N2O4 — CID 164768259

IUPAC2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol
SMILESCOc1cc(-c2c3ccccc3cc3ccccc23)nc(-c2c(O)cc(O)cc2O)n1
InChIInChI=1S/C25H18N2O4/c1-31-22-13-19(26-25(27-22)24-20(29)11-16(28)12-21(24)30)23-17-8-4-2-6-14(17)10-15-7-3-5-9-18(15)23/h2-13,28-30H,1H3
InChIKeyQVMMATSQNZLCGK-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.24
Rot. Bonds3

About 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol

2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol (PubChem CID 164768259) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol.

Molecular Properties

Compound Name2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol
PubChem CID164768259
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol
SMILESCOc1cc(-c2c3ccccc3cc3ccccc23)nc(-c2c(O)cc(O)cc2O)n1
InChIInChI=1S/C25H18N2O4/c1-31-22-13-19(26-25(27-22)24-20(29)11-16(28)12-21(24)30)23-17-8-4-2-6-14(17)10-15-7-3-5-9-18(15)23/h2-13,28-30H,1H3
InChIKeyQVMMATSQNZLCGK-UHFFFAOYSA-N
XLogP5.24
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol?
The IUPAC name of 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol (CID 164768259) is 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol.
What is the SMILES notation for 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol?
The canonical SMILES for 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol is COc1cc(-c2c3ccccc3cc3ccccc23)nc(-c2c(O)cc(O)cc2O)n1.
What is the InChIKey of 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol?
The InChIKey is QVMMATSQNZLCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c1-31-22-13-19(26-25(27-22)24-20(29)11-16(28)12-21(24)30)23-17-8-4-2-6-14(17)10-15-7-3-5-9-18(15)23/h2-13,28-30H,1H3.
What are the key properties of 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol?
2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol has a molecular weight of 410.43 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol is sourced from PubChem (CID 164768259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).