propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H26N2O5 — CID 110843831

About propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843831) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110843831
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1ccc(C2=C(C(=O)OC(C)C)C(c3ccc(Oc4ccccc4)cc3)NC(=O)N2)cc1
• InChI: InChI=1S/C27H26N2O5/c1-17(2)33-26(30)23-24(18-9-13-20(32-3)14-10-18)28-27(31)29-25(23)19-11-15-22(16-12-19)34-21-7-5-4-6-8-21/h4-17,25H,1-3H3,(H2,28,29,31)
• InChIKey: MCHUSBSEQYQVFX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843831) is propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2=C(C(=O)OC(C)C)C(c3ccc(Oc4ccccc4)cc3)NC(=O)N2)cc1.

What is the InChIKey of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is MCHUSBSEQYQVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17(2)33-26(30)23-24(18-9-13-20(32-3)14-10-18)28-27(31)29-25(23)19-11-15-22(16-12-19)34-21-7-5-4-6-8-21/h4-17,25H,1-3H3,(H2,28,29,31).

What are the key properties of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).