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

C20H22BrN3O3S — CID 135506841

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

propan-2-yl 5-(3-bromophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135506841) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is propan-2-yl 5-(3-bromophenyl)-2-ethylsulfanyl-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-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135506841
• Molecular Formula: C20H22BrN3O3S
• Molecular Weight: 464.39 g/mol
• Exact Mass: 463.06
• IUPAC Name: propan-2-yl 5-(3-bromophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2c(c(=O)[nH]1)C(c1cccc(Br)c1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C20H22BrN3O3S/c1-5-28-20-23-17-16(18(25)24-20)15(12-7-6-8-13(21)9-12)14(11(4)22-17)19(26)27-10(2)3/h6-10,15H,5H2,1-4H3,(H2,22,23,24,25)
• InChIKey: IIJGOADXXQAZQF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.39
LogP ≤ 5	4.43
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-ethylsulfanyl-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-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135506841) is propan-2-yl 5-(3-bromophenyl)-2-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCSc1nc2c(c(=O)[nH]1)C(c1cccc(Br)c1)C(C(=O)OC(C)C)=C(C)N2.

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

The InChIKey is IIJGOADXXQAZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-5-28-20-23-17-16(18(25)24-20)15(12-7-6-8-13(21)9-12)14(11(4)22-17)19(26)27-10(2)3/h6-10,15H,5H2,1-4H3,(H2,22,23,24,25).

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

propan-2-yl 5-(3-bromophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 464.39 g/mol, XLogP of 4.43, 5 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-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135506841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).