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

C27H28FN3O4S — CID 135460888

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

propan-2-yl 5-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135460888) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is propan-2-yl 5-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135460888
• Molecular Formula: C27H28FN3O4S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.18
• IUPAC Name: propan-2-yl 5-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1
• InChI: InChI=1S/C27H28FN3O4S/c1-5-34-19-12-10-17(11-13-19)22-21(26(33)35-15(2)3)16(4)29-24-23(22)25(32)31-27(30-24)36-14-18-8-6-7-9-20(18)28/h6-13,15,22H,5,14H2,1-4H3,(H2,29,30,31,32)
• InChIKey: UYNGXOCXJPXIIC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135460888) is propan-2-yl 5-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1.

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

The InChIKey is UYNGXOCXJPXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-5-34-19-12-10-17(11-13-19)22-21(26(33)35-15(2)3)16(4)29-24-23(22)25(32)31-27(30-24)36-14-18-8-6-7-9-20(18)28/h6-13,15,22H,5,14H2,1-4H3,(H2,29,30,31,32).

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

propan-2-yl 5-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135460888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).