benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H24N2O4 — CID 110844454

About benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844454) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110844454
• Molecular Formula: C26H24N2O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.17
• IUPAC Name: benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Oc3cccc(C)c3)cc2)NC(=O)N1
• InChI: InChI=1S/C26H24N2O4/c1-17-7-6-10-22(15-17)32-21-13-11-20(12-14-21)24-23(18(2)27-26(30)28-24)25(29)31-16-19-8-4-3-5-9-19/h3-15,24H,16H2,1-2H3,(H2,27,28,30)
• InChIKey: HFNHISISPBHROK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844454) is benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Oc3cccc(C)c3)cc2)NC(=O)N1.

What is the InChIKey of benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is HFNHISISPBHROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-17-7-6-10-22(15-17)32-21-13-11-20(12-14-21)24-23(18(2)27-26(30)28-24)25(29)31-16-19-8-4-3-5-9-19/h3-15,24H,16H2,1-2H3,(H2,27,28,30).

What are the key properties of benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).