5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium

C28H23N3O4Y-2 — CID 58280141

IUPAC5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4c[c-]ccc4)c23)cc1.[CH2-]C(=O)OC.[Y]
InChIInChI=1S/C25H18N3O2.C3H5O2.Y/c1-29-20-14-12-17(13-15-20)21-22-24(28-19-10-6-3-7-11-19)26-16-27-25(22)30-23(21)18-8-4-2-5-9-18;1-3(4)5-2;/h2-6,8-16H,1H3,(H,26,27,28);1H2,2H3;/q2*-1;
InChIKeySUMNPBIWLICTJO-UHFFFAOYSA-N
MW554.42 g/mol
LogP6.10
Rot. Bonds5

About 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium

5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium (PubChem CID 58280141) has the molecular formula C28H23N3O4Y-2 and a molecular weight of 554.42 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium
PubChem CID58280141
Molecular FormulaC28H23N3O4Y-2
Molecular Weight554.42 g/mol
Exact Mass554.08
IUPAC Name5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4c[c-]ccc4)c23)cc1.[CH2-]C(=O)OC.[Y]
InChIInChI=1S/C25H18N3O2.C3H5O2.Y/c1-29-20-14-12-17(13-15-20)21-22-24(28-19-10-6-3-7-11-19)26-16-27-25(22)30-23(21)18-8-4-2-5-9-18;1-3(4)5-2;/h2-6,8-16H,1H3,(H,26,27,28);1H2,2H3;/q2*-1;
InChIKeySUMNPBIWLICTJO-UHFFFAOYSA-N
XLogP6.10
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.42
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium?
The IUPAC name of 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium (CID 58280141) is 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium?
The canonical SMILES for 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4c[c-]ccc4)c23)cc1.[CH2-]C(=O)OC.[Y].
What is the InChIKey of 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium?
The InChIKey is SUMNPBIWLICTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N3O2.C3H5O2.Y/c1-29-20-14-12-17(13-15-20)21-22-24(28-19-10-6-3-7-11-19)26-16-27-25(22)30-23(21)18-8-4-2-5-9-18;1-3(4)5-2;/h2-6,8-16H,1H3,(H,26,27,28);1H2,2H3;/q2*-1;.
What are the key properties of 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium?
5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium has a molecular weight of 554.42 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium is sourced from PubChem (CID 58280141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).