6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C20H18Br2N4O2S — CID 24914462

About 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24914462) has the molecular formula C20H18Br2N4O2S and a molecular weight of 538.27 g/mol. Its IUPAC name is 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24914462
• Molecular Formula: C20H18Br2N4O2S
• Molecular Weight: 538.27 g/mol
• Exact Mass: 535.95
• IUPAC Name: 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CS(=O)(=O)c1ncc2c(n1)CCN(Cc1ccc(-c3cc(Br)cc(Br)c3)nc1)C2
• InChI: InChI=1S/C20H18Br2N4O2S/c1-29(27,28)20-24-10-15-12-26(5-4-19(15)25-20)11-13-2-3-18(23-9-13)14-6-16(21)8-17(22)7-14/h2-3,6-10H,4-5,11-12H2,1H3
• InChIKey: GJGXVZHOCMKJJI-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 76.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.27
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24914462) is 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CS(=O)(=O)c1ncc2c(n1)CCN(Cc1ccc(-c3cc(Br)cc(Br)c3)nc1)C2.

What is the InChIKey of 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is GJGXVZHOCMKJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N4O2S/c1-29(27,28)20-24-10-15-12-26(5-4-19(15)25-20)11-13-2-3-18(23-9-13)14-6-16(21)8-17(22)7-14/h2-3,6-10H,4-5,11-12H2,1H3.

What are the key properties of 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 538.27 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24914462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).