methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H24N2O5 — CID 3428177

IUPACmethyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C26H24N2O5/c1-16-22(25(30)32-3)24(27-26(31)28(16)15-18-9-5-4-6-10-18)23-20-12-8-7-11-19(20)13-14-21(23)33-17(2)29/h4-14,24H,15H2,1-3H3,(H,27,31)
InChIKeyPRHWXLDIHPSGJC-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.48
Rot. Bonds5

About methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3428177) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3428177
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Namemethyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C26H24N2O5/c1-16-22(25(30)32-3)24(27-26(31)28(16)15-18-9-5-4-6-10-18)23-20-12-8-7-11-19(20)13-14-21(23)33-17(2)29/h4-14,24H,15H2,1-3H3,(H,27,31)
InChIKeyPRHWXLDIHPSGJC-UHFFFAOYSA-N
XLogP4.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3428177) is methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1c(OC(C)=O)ccc2ccccc12.
What is the InChIKey of methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PRHWXLDIHPSGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-22(25(30)32-3)24(27-26(31)28(16)15-18-9-5-4-6-10-18)23-20-12-8-7-11-19(20)13-14-21(23)33-17(2)29/h4-14,24H,15H2,1-3H3,(H,27,31).
What are the key properties of methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3428177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).