5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione

C30H41N3O5 — CID 118875549

About 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione

5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875549) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875549
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)CC(O)c1c(-c2ccccc2C(C)C)cnc2c1c(=O)n(CCCOC1CCCCO1)c(=O)n2C
• InChI: InChI=1S/C30H41N3O5/c1-19(2)17-24(34)26-23(22-12-7-6-11-21(22)20(3)4)18-31-28-27(26)29(35)33(30(36)32(28)5)14-10-16-38-25-13-8-9-15-37-25/h6-7,11-12,18-20,24-25,34H,8-10,13-17H2,1-5H3
• InChIKey: ALOLVYDWGPBVBW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875549) is 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)CC(O)c1c(-c2ccccc2C(C)C)cnc2c1c(=O)n(CCCOC1CCCCO1)c(=O)n2C.

What is the InChIKey of 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is ALOLVYDWGPBVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-19(2)17-24(34)26-23(22-12-7-6-11-21(22)20(3)4)18-31-28-27(26)29(35)33(30(36)32(28)5)14-10-16-38-25-13-8-9-15-37-25/h6-7,11-12,18-20,24-25,34H,8-10,13-17H2,1-5H3.

What are the key properties of 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione?

5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 523.67 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-hydroxy-3-methylbutyl)-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).