ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C28H31FN4O3S — CID 135723422

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

ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135723422) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135723422
• Molecular Formula: C28H31FN4O3S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.21
• IUPAC Name: ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C28H31FN4O3S/c1-5-33(6-2)20-14-12-18(13-15-20)23-22(27(35)36-7-3)17(4)30-25-24(23)26(34)32-28(31-25)37-16-19-10-8-9-11-21(19)29/h8-15,23H,5-7,16H2,1-4H3,(H2,30,31,32,34)
• InChIKey: USBXWCXUHWMKJH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135723422) is ethyl 5-[4-(diethylamino)phenyl]-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 ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1ccc(N(CC)CC)cc1.

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

The InChIKey is USBXWCXUHWMKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c1-5-33(6-2)20-14-12-18(13-15-20)23-22(27(35)36-7-3)17(4)30-25-24(23)26(34)32-28(31-25)37-16-19-10-8-9-11-21(19)29/h8-15,23H,5-7,16H2,1-4H3,(H2,30,31,32,34).

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

ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135723422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).