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

C29H31N3O3 — CID 110845547

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

propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845547) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845547
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCN(Cc1ccccc1)c1ccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)cc1
• InChI: InChI=1S/C29H31N3O3/c1-4-32(19-21-11-7-5-8-12-21)24-17-15-23(16-18-24)27-25(28(33)35-20(2)3)26(30-29(34)31-27)22-13-9-6-10-14-22/h5-18,20,27H,4,19H2,1-3H3,(H2,30,31,34)
• InChIKey: BJQFKUCCTDFUOQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845547) is propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCN(Cc1ccccc1)c1ccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC(C)C)cc1.

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

The InChIKey is BJQFKUCCTDFUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-4-32(19-21-11-7-5-8-12-21)24-17-15-23(16-18-24)27-25(28(33)35-20(2)3)26(30-29(34)31-27)22-13-9-6-10-14-22/h5-18,20,27H,4,19H2,1-3H3,(H2,30,31,34).

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

propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).