benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H28N2O4 — CID 110845635

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

benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845635) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845635
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Oc3ccc(C(C)C)cc3)cc2)NC(=O)N1
• InChI: InChI=1S/C28H28N2O4/c1-18(2)21-9-13-23(14-10-21)34-24-15-11-22(12-16-24)26-25(19(3)29-28(32)30-26)27(31)33-17-20-7-5-4-6-8-20/h4-16,18,26H,17H2,1-3H3,(H2,29,30,32)
• InChIKey: KMVLCZRPRAFRHQ-UHFFFAOYSA-N
• XLogP: 5.97
• 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	456.54
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845635) is benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Oc3ccc(C(C)C)cc3)cc2)NC(=O)N1.

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

The InChIKey is KMVLCZRPRAFRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-18(2)21-9-13-23(14-10-21)34-24-15-11-22(12-16-24)26-25(19(3)29-28(32)30-26)27(31)33-17-20-7-5-4-6-8-20/h4-16,18,26H,17H2,1-3H3,(H2,29,30,32).

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

benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).