cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane

C28H36N2O4 — CID 143979794

About cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane

cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane (PubChem CID 143979794) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane.

Molecular Properties

• Compound Name: cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane
• PubChem CID: 143979794
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane
• SMILES: CC.CC1=C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)NC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C26H30N2O4.C2H6/c1-18-23(25(30)32-17-20-11-6-3-7-12-20)24(21-13-8-14-22(29)15-21)27-26(31)28(18)16-19-9-4-2-5-10-19;1-2/h2,4-5,8-10,13-15,20,24,29H,3,6-7,11-12,16-17H2,1H3,(H,27,31);1-2H3
• InChIKey: PAVIWTNFWRFTHR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 78.87 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	464.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane?

The IUPAC name of cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane (CID 143979794) is cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane.

What is the SMILES notation for cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane?

The canonical SMILES for cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane is CC.CC1=C(C(=O)OCC2CCCCC2)C(c2cccc(O)c2)NC(=O)N1Cc1ccccc1.

What is the InChIKey of cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane?

The InChIKey is PAVIWTNFWRFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4.C2H6/c1-18-23(25(30)32-17-20-11-6-3-7-12-20)24(21-13-8-14-22(29)15-21)27-26(31)28(18)16-19-9-4-2-5-10-19;1-2/h2,4-5,8-10,13-15,20,24,29H,3,6-7,11-12,16-17H2,1H3,(H,27,31);1-2H3.

What are the key properties of cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane?

cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane has a molecular weight of 464.61 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane is sourced from PubChem (CID 143979794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).