(5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C25H27N3O3S — CID 136751831

About (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136751831) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 136751831
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: CCCCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3ccccc3C)[nH]c(=O)c21
• InChI: InChI=1S/C25H27N3O3S/c1-3-4-13-31-20-12-8-7-11-18(20)19-14-21(29)26-23-22(19)24(30)28-25(27-23)32-15-17-10-6-5-9-16(17)2/h5-12,19H,3-4,13-15H2,1-2H3,(H2,26,27,28,29,30)/t19-/m0/s1
• InChIKey: KUTPDKBSZYAXJP-IBGZPJMESA-N
• XLogP: 5.02
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136751831) is (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3ccccc3C)[nH]c(=O)c21.

What is the InChIKey of (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?

The InChIKey is KUTPDKBSZYAXJP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-3-4-13-31-20-12-8-7-11-18(20)19-14-21(29)26-23-22(19)24(30)28-25(27-23)32-15-17-10-6-5-9-16(17)2/h5-12,19H,3-4,13-15H2,1-2H3,(H2,26,27,28,29,30)/t19-/m0/s1.

What are the key properties of (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?

(5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 449.58 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136751831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).