1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea

C23H26BrN5O3S — CID 87714502

About 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea

1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea (PubChem CID 87714502) has the molecular formula C23H26BrN5O3S and a molecular weight of 532.46 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea.

Molecular Properties

• Compound Name: 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea
• PubChem CID: 87714502
• Molecular Formula: C23H26BrN5O3S
• Molecular Weight: 532.46 g/mol
• Exact Mass: 531.09
• IUPAC Name: 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea
• SMILES: COc1cc2c(SNC(=O)Nc3ccccc3Br)ncnc2cc1OCC1CCN(C)CC1
• InChI: InChI=1S/C23H26BrN5O3S/c1-29-9-7-15(8-10-29)13-32-21-12-19-16(11-20(21)31-2)22(26-14-25-19)33-28-23(30)27-18-6-4-3-5-17(18)24/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H2,27,28,30)
• InChIKey: LNKIHZOTAFDWFP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.46
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea?

The IUPAC name of 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea (CID 87714502) is 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea.

What is the SMILES notation for 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea?

The canonical SMILES for 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea is COc1cc2c(SNC(=O)Nc3ccccc3Br)ncnc2cc1OCC1CCN(C)CC1.

What is the InChIKey of 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea?

The InChIKey is LNKIHZOTAFDWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O3S/c1-29-9-7-15(8-10-29)13-32-21-12-19-16(11-20(21)31-2)22(26-14-25-19)33-28-23(30)27-18-6-4-3-5-17(18)24/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H2,27,28,30).

What are the key properties of 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea?

1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea has a molecular weight of 532.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea is sourced from PubChem (CID 87714502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).