Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C26H30N2O5 — CID 5459622

IUPACbenzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(NC(=O)N1CCCCCC(=O)OC)C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
InChIInChI=1S/C26H30N2O5/c1-19-23(25(30)33-18-20-12-6-3-7-13-20)24(21-14-8-4-9-15-21)27-26(31)28(19)17-11-5-10-16-22(29)32-2/h3-4,6-9,12-15,24H,5,10-11,16-18H2,1-2H3,(H,27,31)
InChIKeyQZAYDXZAQOGXNO-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.60
Rot. Bonds12

About Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5459622) has the molecular formula C26H30N2O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound NameBenzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5459622
Molecular FormulaC26H30N2O5
Molecular Weight450.50 g/mol
Exact Mass450.22
IUPAC Namebenzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(NC(=O)N1CCCCCC(=O)OC)C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
InChIInChI=1S/C26H30N2O5/c1-19-23(25(30)33-18-20-12-6-3-7-13-20)24(21-14-8-4-9-15-21)27-26(31)28(19)17-11-5-10-16-22(29)32-2/h3-4,6-9,12-15,24H,5,10-11,16-18H2,1-2H3,(H,27,31)
InChIKeyQZAYDXZAQOGXNO-UHFFFAOYSA-N
XLogP3.60
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity707

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 5459622) is benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(NC(=O)N1CCCCCC(=O)OC)C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3.
What is the InChIKey of Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QZAYDXZAQOGXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-19-23(25(30)33-18-20-12-6-3-7-13-20)24(21-14-8-4-9-15-21)27-26(31)28(19)17-11-5-10-16-22(29)32-2/h3-4,6-9,12-15,24H,5,10-11,16-18H2,1-2H3,(H,27,31).
What are the key properties of Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5459622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).