(R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C21H25IN4O2S — CID 169154802

About (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169154802) has the molecular formula C21H25IN4O2S and a molecular weight of 524.43 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 169154802
• Molecular Formula: C21H25IN4O2S
• Molecular Weight: 524.43 g/mol
• Exact Mass: 524.07
• IUPAC Name: (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
• SMILES: Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3ccc(I)nc3)n(C)c(=O)c2c1
• InChI: InChI=1S/C21H25IN4O2S/c1-12-9-15(13(2)25-29(28)21(3,4)5)18-16(10-12)20(27)26(6)19(24-18)14-7-8-17(22)23-11-14/h7-11,13,25H,1-6H3/t13-,29-/m1/s1
• InChIKey: SZBLWEQPSRBTGJ-JYCIKRDWSA-N
• XLogP: 4.02
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.43
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 169154802) is (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3ccc(I)nc3)n(C)c(=O)c2c1.

What is the InChIKey of (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is SZBLWEQPSRBTGJ-JYCIKRDWSA-N. The full InChI is InChI=1S/C21H25IN4O2S/c1-12-9-15(13(2)25-29(28)21(3,4)5)18-16(10-12)20(27)26(6)19(24-18)14-7-8-17(22)23-11-14/h7-11,13,25H,1-6H3/t13-,29-/m1/s1.

What are the key properties of (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 524.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).