benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H34N2O4 — CID 110845313

About benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845313) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845313
• Molecular Formula: C27H34N2O4
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.25
• IUPAC Name: benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=O)N1
• InChI: InChI=1S/C27H34N2O4/c1-16-21(24(31)33-15-17-11-9-8-10-12-17)22(29-25(32)28-16)18-13-19(26(2,3)4)23(30)20(14-18)27(5,6)7/h8-14,22,30H,15H2,1-7H3,(H2,28,29,32)
• InChIKey: RFVMVDPFWAPIMG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845313) is benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=O)N1.

What is the InChIKey of benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is RFVMVDPFWAPIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-16-21(24(31)33-15-17-11-9-8-10-12-17)22(29-25(32)28-16)18-13-19(26(2,3)4)23(30)20(14-18)27(5,6)7/h8-14,22,30H,15H2,1-7H3,(H2,28,29,32).

What are the key properties of benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).