1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

C19H22N2O3 — CID 54164818

IUPAC1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCC=CCn1c(C(=O)c2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N2O3/c1-5-7-8-21-16(15(6-2)18(23)20-19(21)24)17(22)14-10-12(3)9-13(4)11-14/h5,7,9-11H,6,8H2,1-4H3,(H,20,23,24)
InChIKeyOQXCKEHWZZWXMW-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.52
Rot. Bonds5

About 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (PubChem CID 54164818) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
PubChem CID54164818
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCC=CCn1c(C(=O)c2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N2O3/c1-5-7-8-21-16(15(6-2)18(23)20-19(21)24)17(22)14-10-12(3)9-13(4)11-14/h5,7,9-11H,6,8H2,1-4H3,(H,20,23,24)
InChIKeyOQXCKEHWZZWXMW-UHFFFAOYSA-N
XLogP2.52
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-2-enyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
CID 54105155
1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
CID 18925210
1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
CID 54145108
1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
CID 15957765
6-(3,5-dimethylbenzoyl)-1-[(9,10-dioxoanthracen-2-yl)methyl]-5-ethylpyrimidine-2,4-dione
CID 15957783
1-[(E)-but-2-enyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-[(3,5-dimethylphenyl)-fluoromethyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 161230792
3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
CID 67747329
1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203491
1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
CID 18925233
6-(3,5-dimethylbenzoyl)-1-(2-hydroxyethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203503
1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-methylpyrimidine-2,4-dione
CID 25159518
3-[3-[(2,5-difluoro-2-methylpyrrol-3-yl)methyl]-5-ethyl-2,6-dioxopyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 71125249

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (CID 54164818) is 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is CC=CCn1c(C(=O)c2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O.
What is the InChIKey of 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The InChIKey is OQXCKEHWZZWXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-5-7-8-21-16(15(6-2)18(23)20-19(21)24)17(22)14-10-12(3)9-13(4)11-14/h5,7,9-11H,6,8H2,1-4H3,(H,20,23,24).
What are the key properties of 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione has a molecular weight of 326.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 54164818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).