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

C28H28N2O4 — CID 110844941

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

propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844941) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110844941
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: Cc1ccc(Oc2ccc(C3NC(=O)NC(c4ccccc4)=C3C(=O)OC(C)C)cc2)cc1C
• InChI: InChI=1S/C28H28N2O4/c1-17(2)33-27(31)24-25(20-8-6-5-7-9-20)29-28(32)30-26(24)21-11-14-22(15-12-21)34-23-13-10-18(3)19(4)16-23/h5-17,26H,1-4H3,(H2,29,30,32)
• InChIKey: OFDZKQPNMUMJLO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844941) is propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is Cc1ccc(Oc2ccc(C3NC(=O)NC(c4ccccc4)=C3C(=O)OC(C)C)cc2)cc1C.

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

The InChIKey is OFDZKQPNMUMJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-17(2)33-27(31)24-25(20-8-6-5-7-9-20)29-28(32)30-26(24)21-11-14-22(15-12-21)34-23-13-10-18(3)19(4)16-23/h5-17,26H,1-4H3,(H2,29,30,32).

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

propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 5.81, 6 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-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).