2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one

C27H25N9O2S — CID 123876105

About 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one

2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one (PubChem CID 123876105) has the molecular formula C27H25N9O2S and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
• PubChem CID: 123876105
• Molecular Formula: C27H25N9O2S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.19
• IUPAC Name: 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
• SMILES: COc1ncc(-c2cccc3nc(C(C)Nc4nc(N)ncc4C(=S)CN)n(-c4ccccc4)c(=O)c23)cn1
• InChI: InChI=1S/C27H25N9O2S/c1-15(33-23-19(21(39)11-28)14-30-26(29)35-23)24-34-20-10-6-9-18(16-12-31-27(38-2)32-13-16)22(20)25(37)36(24)17-7-4-3-5-8-17/h3-10,12-15H,11,28H2,1-2H3,(H3,29,30,33,35)
• InChIKey: MOAFAEFARQFWCZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 159.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one?

The IUPAC name of 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one (CID 123876105) is 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one is COc1ncc(-c2cccc3nc(C(C)Nc4nc(N)ncc4C(=S)CN)n(-c4ccccc4)c(=O)c23)cn1.

What is the InChIKey of 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one?

The InChIKey is MOAFAEFARQFWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O2S/c1-15(33-23-19(21(39)11-28)14-30-26(29)35-23)24-34-20-10-6-9-18(16-12-31-27(38-2)32-13-16)22(20)25(37)36(24)17-7-4-3-5-8-17/h3-10,12-15H,11,28H2,1-2H3,(H3,29,30,33,35).

What are the key properties of 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one?

2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one has a molecular weight of 539.63 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-amino-5-(2-aminoethanethioyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 123876105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).