6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

C19H12Br2F2N4O3S — CID 171490481

About 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 171490481) has the molecular formula C19H12Br2F2N4O3S and a molecular weight of 574.20 g/mol. Its IUPAC name is 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 171490481
• Molecular Formula: C19H12Br2F2N4O3S
• Molecular Weight: 574.20 g/mol
• Exact Mass: 571.90
• IUPAC Name: 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(-n2c(=O)c3c(CBr)c(Br)sc3n(Cc3c(F)cccc3F)c2=O)nn1
• InChI: InChI=1S/C19H12Br2F2N4O3S/c1-30-14-6-5-13(24-25-14)27-17(28)15-9(7-20)16(21)31-18(15)26(19(27)29)8-10-11(22)3-2-4-12(10)23/h2-6H,7-8H2,1H3
• InChIKey: WOTZDSONRXSPAI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 79.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.20
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 171490481) is 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-n2c(=O)c3c(CBr)c(Br)sc3n(Cc3c(F)cccc3F)c2=O)nn1.

What is the InChIKey of 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is WOTZDSONRXSPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2F2N4O3S/c1-30-14-6-5-13(24-25-14)27-17(28)15-9(7-20)16(21)31-18(15)26(19(27)29)8-10-11(22)3-2-4-12(10)23/h2-6H,7-8H2,1H3.

What are the key properties of 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 574.20 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171490481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).