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

C28H29N3O4 — CID 110845549

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

methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845549) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845549
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCN(Cc1ccccc1)c1ccc(C2NC(=O)NC(c3ccc(OC)cc3)=C2C(=O)OC)cc1
• InChI: InChI=1S/C28H29N3O4/c1-4-31(18-19-8-6-5-7-9-19)22-14-10-20(11-15-22)25-24(27(32)35-3)26(30-28(33)29-25)21-12-16-23(34-2)17-13-21/h5-17,25H,4,18H2,1-3H3,(H2,29,30,33)
• InChIKey: ONIXJFYCNGMFTR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845549) is methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCN(Cc1ccccc1)c1ccc(C2NC(=O)NC(c3ccc(OC)cc3)=C2C(=O)OC)cc1.

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

The InChIKey is ONIXJFYCNGMFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-4-31(18-19-8-6-5-7-9-19)22-14-10-20(11-15-22)25-24(27(32)35-3)26(30-28(33)29-25)21-12-16-23(34-2)17-13-21/h5-17,25H,4,18H2,1-3H3,(H2,29,30,33).

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

methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[benzyl(ethyl)amino]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).