(2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

C23H22IN3O2 — CID 51389146

About (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 51389146) has the molecular formula C23H22IN3O2 and a molecular weight of 499.35 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
• PubChem CID: 51389146
• Molecular Formula: C23H22IN3O2
• Molecular Weight: 499.35 g/mol
• Exact Mass: 499.08
• IUPAC Name: (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
• SMILES: COc1ccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C23H22IN3O2/c1-26(2)17-7-4-15(5-8-17)22-25-21-13-6-16(24)14-20(21)23(28)27(22)18-9-11-19(29-3)12-10-18/h4-14,22,25H,1-3H3/t22-/m0/s1
• InChIKey: JYOYNTVJVLPGSZ-QFIPXVFZSA-N
• XLogP: 5.14
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.35
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 51389146) is (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1ccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?

The InChIKey is JYOYNTVJVLPGSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22IN3O2/c1-26(2)17-7-4-15(5-8-17)22-25-21-13-6-16(24)14-20(21)23(28)27(22)18-9-11-19(29-3)12-10-18/h4-14,22,25H,1-3H3/t22-/m0/s1.

What are the key properties of (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?

(2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 499.35 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 51389146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).