3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid

C26H29N3O3 — CID 126618984

About 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid

3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid (PubChem CID 126618984) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
• PubChem CID: 126618984
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
• SMILES: Cc1ccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)cc2)cc1
• InChI: InChI=1S/C26H29N3O3/c1-18-3-5-20(6-4-18)17-32-23-9-7-21(8-10-23)26-27-14-22-16-29(12-11-24(22)28-26)15-19(2)13-25(30)31/h3-10,14,19H,11-13,15-17H2,1-2H3,(H,30,31)
• InChIKey: KVTLLINXLMMVFW-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

The IUPAC name of 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid (CID 126618984) is 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid.

What is the SMILES notation for 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

The canonical SMILES for 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid is Cc1ccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)cc2)cc1.

What is the InChIKey of 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

The InChIKey is KVTLLINXLMMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-3-5-20(6-4-18)17-32-23-9-7-21(8-10-23)26-27-14-22-16-29(12-11-24(22)28-26)15-19(2)13-25(30)31/h3-10,14,19H,11-13,15-17H2,1-2H3,(H,30,31).

What are the key properties of 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid has a molecular weight of 431.54 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid is sourced from PubChem (CID 126618984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).