2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C17H16BrN5OS — CID 135866478

About 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866478) has the molecular formula C17H16BrN5OS and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135866478
• Molecular Formula: C17H16BrN5OS
• Molecular Weight: 418.32 g/mol
• Exact Mass: 417.03
• IUPAC Name: 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2nc(Br)cs2)C3)cc1
• InChI: InChI=1S/C17H16BrN5OS/c18-14-9-25-15(21-14)8-23-6-5-12-13(7-23)20-16(22-17(12)24)10-1-3-11(19)4-2-10/h1-4,9H,5-8,19H2,(H,20,22,24)
• InChIKey: QOLYQZAXOMMIGC-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.32
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866478) is 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2nc(Br)cs2)C3)cc1.

What is the InChIKey of 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is QOLYQZAXOMMIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5OS/c18-14-9-25-15(21-14)8-23-6-5-12-13(7-23)20-16(22-17(12)24)10-1-3-11(19)4-2-10/h1-4,9H,5-8,19H2,(H,20,22,24).

What are the key properties of 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 418.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).