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

C21H25ClN4O3 — CID 55564029

IUPAC5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C21H25ClN4O3/c1-15(17-6-4-5-7-18(17)22)25-10-12-26(13-11-25)19(27)9-8-16-14-23(2)21(29)24(3)20(16)28/h4-9,14-15H,10-13H2,1-3H3/b9-8+
InChIKeyLUFYRFRAIBKCQG-CMDGGOBGSA-N
MW416.91 g/mol
LogP1.66
Rot. Bonds4

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

5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 55564029) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID55564029
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C21H25ClN4O3/c1-15(17-6-4-5-7-18(17)22)25-10-12-26(13-11-25)19(27)9-8-16-14-23(2)21(29)24(3)20(16)28/h4-9,14-15H,10-13H2,1-3H3/b9-8+
InChIKeyLUFYRFRAIBKCQG-CMDGGOBGSA-N
XLogP1.66
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 87024440
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166419448
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55564385
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55563607
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-amino-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119852079
1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione
CID 94821447
4-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-1-methylquinolin-2-one
CID 55761742
(1-aminocyclopropyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119852070
5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 37279505

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione (CID 55564029) is 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione is CC(c1ccccc1Cl)N1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1.
What is the InChIKey of 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is LUFYRFRAIBKCQG-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-15(17-6-4-5-7-18(17)22)25-10-12-26(13-11-25)19(27)9-8-16-14-23(2)21(29)24(3)20(16)28/h4-9,14-15H,10-13H2,1-3H3/b9-8+.
What are the key properties of 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 416.91 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 55564029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).