2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid

C44H35N5O5 — CID 87384895

IUPAC2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cnc(-c3cc4cc(Cc5ccccc5)ccc4o3)nc2)C1.O=Cc1cnc(-c2cc3cc(Cc4ccccc4)ccc3o2)nc1
InChIInChI=1S/C24H21N3O3.C20H14N2O2/c28-24(29)20-14-27(15-20)13-18-11-25-23(26-12-18)22-10-19-9-17(6-7-21(19)30-22)8-16-4-2-1-3-5-16;23-13-16-11-21-20(22-12-16)19-10-17-9-15(6-7-18(17)24-19)8-14-4-2-1-3-5-14/h1-7,9-12,20H,8,13-15H2,(H,28,29);1-7,9-13H,8H2
InChIKeyXYPSKDPCFYOBJH-UHFFFAOYSA-N
MW713.79 g/mol
LogP8.29
Rot. Bonds10

About 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid

2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 87384895) has the molecular formula C44H35N5O5 and a molecular weight of 713.79 g/mol. Its IUPAC name is 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid
PubChem CID87384895
Molecular FormulaC44H35N5O5
Molecular Weight713.79 g/mol
Exact Mass713.26
IUPAC Name2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cnc(-c3cc4cc(Cc5ccccc5)ccc4o3)nc2)C1.O=Cc1cnc(-c2cc3cc(Cc4ccccc4)ccc3o2)nc1
InChIInChI=1S/C24H21N3O3.C20H14N2O2/c28-24(29)20-14-27(15-20)13-18-11-25-23(26-12-18)22-10-19-9-17(6-7-21(19)30-22)8-16-4-2-1-3-5-16;23-13-16-11-21-20(22-12-16)19-10-17-9-15(6-7-18(17)24-19)8-14-4-2-1-3-5-14/h1-7,9-12,20H,8,13-15H2,(H,28,29);1-7,9-13H,8H2
InChIKeyXYPSKDPCFYOBJH-UHFFFAOYSA-N
XLogP8.29
TPSA135.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid (CID 87384895) is 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cnc(-c3cc4cc(Cc5ccccc5)ccc4o3)nc2)C1.O=Cc1cnc(-c2cc3cc(Cc4ccccc4)ccc3o2)nc1.
What is the InChIKey of 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is XYPSKDPCFYOBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3.C20H14N2O2/c28-24(29)20-14-27(15-20)13-18-11-25-23(26-12-18)22-10-19-9-17(6-7-21(19)30-22)8-16-4-2-1-3-5-16;23-13-16-11-21-20(22-12-16)19-10-17-9-15(6-7-18(17)24-19)8-14-4-2-1-3-5-14/h1-7,9-12,20H,8,13-15H2,(H,28,29);1-7,9-13H,8H2.
What are the key properties of 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid?
2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 713.79 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 87384895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).