[4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate

C25H27N3O5 — CID 5280043

IUPAC[4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1
InChIInChI=1S/C25H27N3O5/c1-14(2)21-22(23(30)19-9-15(3)8-16(4)10-19)28(25(32)27-24(21)31)12-18-6-7-26-20(11-18)13-33-17(5)29/h6-11,14H,12-13H2,1-5H3,(H,27,31,32)
InChIKeyVNNZIGIMMAZDHG-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.01
Rot. Bonds7

About [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate

[4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate (PubChem CID 5280043) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate
PubChem CID5280043
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1
InChIInChI=1S/C25H27N3O5/c1-14(2)21-22(23(30)19-9-15(3)8-16(4)10-19)28(25(32)27-24(21)31)12-18-6-7-26-20(11-18)13-33-17(5)29/h6-11,14H,12-13H2,1-5H3,(H,27,31,32)
InChIKeyVNNZIGIMMAZDHG-UHFFFAOYSA-N
XLogP3.01
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate with MolForge

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Related Compounds

[2-(3-Acetylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088687
(2-Benzamido-2-oxoethyl) pyridine-2-carboxylate
CID 7477399
1-(5-Benzoylamino-4-oxo-6-pyridin-3-yl-hexanoyl)-pyrrolidine-2-carboxylic acid benzyl ester
CID 44384730
1-[2-[4-[(Dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
CID 91759552
(8-methyl-2-oxo-1H-quinolin-3-yl)methyl pyridine-2-carboxylate
CID 664385
Benzyl 1,3,7-trimethyl-2,4-dioxo-5-(pyridin-3-yl)-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 3980264
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 24687195
Ethyl 1-[[3-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457367
Ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71459225
Pyridin-2-ylmethyl 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 4780284
[2-[4-(2,2-Dimethylpropanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate
CID 7433921
[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 9467964

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate?
The IUPAC name of [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate (CID 5280043) is [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate.
What is the SMILES notation for [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate?
The canonical SMILES for [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate is CC(=O)OCc1cc(Cn2c(C(=O)c3cc(C)cc(C)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1.
What is the InChIKey of [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate?
The InChIKey is VNNZIGIMMAZDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14(2)21-22(23(30)19-9-15(3)8-16(4)10-19)28(25(32)27-24(21)31)12-18-6-7-26-20(11-18)13-33-17(5)29/h6-11,14H,12-13H2,1-5H3,(H,27,31,32).
What are the key properties of [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate?
[4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate has a molecular weight of 449.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-2-pyridinyl]methyl acetate is sourced from PubChem (CID 5280043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).