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

C26H22Cl2N2O4 — CID 110846955

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

ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846955) has the molecular formula C26H22Cl2N2O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846955
• Molecular Formula: C26H22Cl2N2O4
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.10
• IUPAC Name: ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCc2c(Cl)cccc2Cl)cc1
• InChI: InChI=1S/C26H22Cl2N2O4/c1-2-33-25(31)22-23(16-7-4-3-5-8-16)29-26(32)30-24(22)17-11-13-18(14-12-17)34-15-19-20(27)9-6-10-21(19)28/h3-14,24H,2,15H2,1H3,(H2,29,30,32)
• InChIKey: DEQRIRHLECOKSB-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846955) is ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OCc2c(Cl)cccc2Cl)cc1.

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

The InChIKey is DEQRIRHLECOKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4/c1-2-33-25(31)22-23(16-7-4-3-5-8-16)29-26(32)30-24(22)17-11-13-18(14-12-17)34-15-19-20(27)9-6-10-21(19)28/h3-14,24H,2,15H2,1H3,(H2,29,30,32).

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

ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 497.38 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).