propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C25H23BrFN3O3S — CID 135510212

About propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135510212) has the molecular formula C25H23BrFN3O3S and a molecular weight of 544.45 g/mol. Its IUPAC name is propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135510212
• Molecular Formula: C25H23BrFN3O3S
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.06
• IUPAC Name: propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc(Br)c2)c2c(nc(SCc3ccccc3F)[nH]c2=O)N1
• InChI: InChI=1S/C25H23BrFN3O3S/c1-13(2)33-24(32)19-14(3)28-22-21(20(19)15-8-6-9-17(26)11-15)23(31)30-25(29-22)34-12-16-7-4-5-10-18(16)27/h4-11,13,20H,12H2,1-3H3,(H2,28,29,30,31)
• InChIKey: IYQXCWUGZDDKDK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135510212) is propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(Br)c2)c2c(nc(SCc3ccccc3F)[nH]c2=O)N1.

What is the InChIKey of propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is IYQXCWUGZDDKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFN3O3S/c1-13(2)33-24(32)19-14(3)28-22-21(20(19)15-8-6-9-17(26)11-15)23(31)30-25(29-22)34-12-16-7-4-5-10-18(16)27/h4-11,13,20H,12H2,1-3H3,(H2,28,29,30,31).

What are the key properties of propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 544.45 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(3-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135510212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).