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

C27H26N2O5 — CID 110845016

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

methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845016) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845016
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(Oc2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C27H26N2O5/c1-16-13-17(2)15-22(14-16)34-21-11-7-19(8-12-21)25-23(26(30)33-4)24(28-27(31)29-25)18-5-9-20(32-3)10-6-18/h5-15,25H,1-4H3,(H2,28,29,31)
• InChIKey: BKTFYCDRFSULGO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845016) is methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(Oc2cc(C)cc(C)c2)cc1.

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

The InChIKey is BKTFYCDRFSULGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-13-17(2)15-22(14-16)34-21-11-7-19(8-12-21)25-23(26(30)33-4)24(28-27(31)29-25)18-5-9-20(32-3)10-6-18/h5-15,25H,1-4H3,(H2,28,29,31).

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

methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).