5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine

C27H26N8O3 — CID 142624431

About 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine

5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine (PubChem CID 142624431) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine
• PubChem CID: 142624431
• Molecular Formula: C27H26N8O3
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine
• SMILES: CCCc1nc2cccc(C#CCO)c2c(=O)n1-c1ccccc1.Cc1noc(-c2c(N)ncnc2N)n1
• InChI: InChI=1S/C20H18N2O2.C7H8N6O/c1-2-8-18-21-17-13-6-9-15(10-7-14-23)19(17)20(24)22(18)16-11-4-3-5-12-16;1-3-12-7(14-13-3)4-5(8)10-2-11-6(4)9/h3-6,9,11-13,23H,2,8,14H2,1H3;2H,1H3,(H4,8,9,10,11)
• InChIKey: QCABVCJDLAIWIY-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 171.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine?

The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine (CID 142624431) is 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine.

What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine?

The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine is CCCc1nc2cccc(C#CCO)c2c(=O)n1-c1ccccc1.Cc1noc(-c2c(N)ncnc2N)n1.

What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine?

The InChIKey is QCABVCJDLAIWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2.C7H8N6O/c1-2-8-18-21-17-13-6-9-15(10-7-14-23)19(17)20(24)22(18)16-11-4-3-5-12-16;1-3-12-7(14-13-3)4-5(8)10-2-11-6(4)9/h3-6,9,11-13,23H,2,8,14H2,1H3;2H,1H3,(H4,8,9,10,11).

What are the key properties of 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine?

5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine has a molecular weight of 510.56 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-hydroxyprop-1-ynyl)-3-phenyl-2-propylquinazolin-4-one;5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 142624431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).