[(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate

C27H30N2O5 — CID 11698348

IUPAC[(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC/C=C\COCn2c(Cc3ccccc3)c(C(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C27H30N2O5/c1-19(2)24-23(17-21-9-5-4-6-10-21)29(27(32)28-25(24)30)18-33-15-7-8-16-34-26(31)22-13-11-20(3)12-14-22/h4-14,19H,15-18H2,1-3H3,(H,28,30,32)/b8-7-
InChIKeyJIHKMRGLUMXLQL-FPLPWBNLSA-N
MW462.55 g/mol
LogP3.95
Rot. Bonds10

About [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate

[(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate (PubChem CID 11698348) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate
PubChem CID11698348
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name[(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC/C=C\COCn2c(Cc3ccccc3)c(C(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C27H30N2O5/c1-19(2)24-23(17-21-9-5-4-6-10-21)29(27(32)28-25(24)30)18-33-15-7-8-16-34-26(31)22-13-11-20(3)12-14-22/h4-14,19H,15-18H2,1-3H3,(H,28,30,32)/b8-7-
InChIKeyJIHKMRGLUMXLQL-FPLPWBNLSA-N
XLogP3.95
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 24884730
(Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 46906299
6-[(3,5-dimethylphenyl)methyl]-1-(3-phenylprop-2-enyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 54541334
1-(ethoxymethyl)-5-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 24776874
1-(2-hydroxyethoxymethyl)-6-(naphthalen-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 509571
6-[(3,5-dimethylphenyl)methyl]-1-[[(E)-3-phenylprop-2-enoxy]methyl]-5-propylpyrimidine-2,4-dione
CID 6480198
6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 52937849
1-[(4-acetylphenyl)methoxymethyl]-6-benzyl-5-ethylpyrimidine-2,4-dione
CID 16747813
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione
CID 6480197
6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 11244192
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 24776986
6-benzyl-3-phenacyl-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 10600839

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate?
The IUPAC name of [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate (CID 11698348) is [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate.
What is the SMILES notation for [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate?
The canonical SMILES for [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate is Cc1ccc(C(=O)OC/C=C\COCn2c(Cc3ccccc3)c(C(C)C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate?
The InChIKey is JIHKMRGLUMXLQL-FPLPWBNLSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-19(2)24-23(17-21-9-5-4-6-10-21)29(27(32)28-25(24)30)18-33-15-7-8-16-34-26(31)22-13-11-20(3)12-14-22/h4-14,19H,15-18H2,1-3H3,(H,28,30,32)/b8-7-.
What are the key properties of [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate?
[(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate has a molecular weight of 462.55 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate is sourced from PubChem (CID 11698348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).