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

C22H28N4O5 — CID 37279505

IUPAC5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)CC2)c1
InChIInChI=1S/C22H28N4O5/c1-23-14-16(21(28)24(2)22(23)29)5-8-20(27)26-11-9-25(10-12-26)15-17-13-18(30-3)6-7-19(17)31-4/h5-8,13-14H,9-12,15H2,1-4H3/b8-5+
InChIKeyRDUXHQOHHQRCOP-VMPITWQZSA-N
MW428.49 g/mol
LogP0.46
Rot. Bonds6

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

5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 37279505) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID37279505
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)CC2)c1
InChIInChI=1S/C22H28N4O5/c1-23-14-16(21(28)24(2)22(23)29)5-8-20(27)26-11-9-25(10-12-26)15-17-13-18(30-3)6-7-19(17)31-4/h5-8,13-14H,9-12,15H2,1-4H3/b8-5+
InChIKeyRDUXHQOHHQRCOP-VMPITWQZSA-N
XLogP0.46
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42153101
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
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
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
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30986347
(E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 33164176
(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 39979102
N-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17174343
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione (CID 37279505) is 5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc(OC)c(CN2CCN(C(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)CC2)c1.
What is the InChIKey of 5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is RDUXHQOHHQRCOP-VMPITWQZSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-23-14-16(21(28)24(2)22(23)29)5-8-20(27)26-11-9-25(10-12-26)15-17-13-18(30-3)6-7-19(17)31-4/h5-8,13-14H,9-12,15H2,1-4H3/b8-5+.
What are the key properties of 5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 428.49 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 37279505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).