5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione

C15H21N3O3 — CID 42153101

IUPAC5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(/C=C/C(=O)N2CCCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C15H21N3O3/c1-16-11-12(14(20)17(2)15(16)21)7-8-13(19)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyKMEGUAKVISDUIL-BQYQJAHWSA-N
MW291.35 g/mol
LogP0.50
Rot. Bonds2

About 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione

5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 42153101) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID42153101
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(/C=C/C(=O)N2CCCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C15H21N3O3/c1-16-11-12(14(20)17(2)15(16)21)7-8-13(19)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyKMEGUAKVISDUIL-BQYQJAHWSA-N
XLogP0.50
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione
CID 94821447
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55564029
5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 37279505
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579228
5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 38447022
2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 18204230
cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 75413597
1,3-dimethyl-5-[(Z)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]prop-1-enyl]pyrimidine-2,4-dione
CID 97449878
1,3-dimethyl-5-[(E)-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]pyrimidine-2,4-dione
CID 37447482
5-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24632755
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide
CID 37245607
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione (CID 42153101) is 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(/C=C/C(=O)N2CCCCCC2)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is KMEGUAKVISDUIL-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-16-11-12(14(20)17(2)15(16)21)7-8-13(19)18-9-5-3-4-6-10-18/h7-8,11H,3-6,9-10H2,1-2H3/b8-7+.
What are the key properties of 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 291.35 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 42153101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).