ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H26N2O4 — CID 110845036

About ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845036) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845036
• Molecular Formula: C27H26N2O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.19
• IUPAC Name: ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCc2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H26N2O4/c1-3-32-26(30)23-24(20-7-5-4-6-8-20)28-27(31)29-25(23)21-13-15-22(16-14-21)33-17-19-11-9-18(2)10-12-19/h4-16,25H,3,17H2,1-2H3,(H2,28,29,31)
• InChIKey: BXDFIHRUXKYBQV-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845036) is ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCc2ccc(C)cc2)cc1.

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

The InChIKey is BXDFIHRUXKYBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-3-32-26(30)23-24(20-7-5-4-6-8-20)28-27(31)29-25(23)21-13-15-22(16-14-21)33-17-19-11-9-18(2)10-12-19/h4-16,25H,3,17H2,1-2H3,(H2,28,29,31).

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

ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).