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

C27H25ClN2O5 — CID 110846822

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

ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846822) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846822
• Molecular Formula: C27H25ClN2O5
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.15
• IUPAC Name: ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OC)c(OCc2ccccc2Cl)c1
• InChI: InChI=1S/C27H25ClN2O5/c1-3-34-26(31)23-24(17-9-5-4-6-10-17)29-27(32)30-25(23)18-13-14-21(33-2)22(15-18)35-16-19-11-7-8-12-20(19)28/h4-15,25H,3,16H2,1-2H3,(H2,29,30,32)
• InChIKey: GDRTUSCFIYZWAD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846822) is ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OC)c(OCc2ccccc2Cl)c1.

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

The InChIKey is GDRTUSCFIYZWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-3-34-26(31)23-24(17-9-5-4-6-10-17)29-27(32)30-25(23)18-13-14-21(33-2)22(15-18)35-16-19-11-7-8-12-20(19)28/h4-15,25H,3,16H2,1-2H3,(H2,29,30,32).

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

ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 492.96 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).