1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride

C22H31ClN4O5 — CID 19012089

IUPAC1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride
SMILESCC(=O)COc1ccccc1OCCCN1CCN(c2cc(=O)n(C)c(=O)n2C)CC1.Cl
InChIInChI=1S/C22H30N4O5.ClH/c1-17(27)16-31-19-8-5-4-7-18(19)30-14-6-9-25-10-12-26(13-11-25)20-15-21(28)24(3)22(29)23(20)2;/h4-5,7-8,15H,6,9-14,16H2,1-3H3;1H
InChIKeyRJIDWWBIHPVGAL-UHFFFAOYSA-N
MW466.97 g/mol
LogP1.06
Rot. Bonds9

About 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride

1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride (PubChem CID 19012089) has the molecular formula C22H31ClN4O5 and a molecular weight of 466.97 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride
PubChem CID19012089
Molecular FormulaC22H31ClN4O5
Molecular Weight466.97 g/mol
Exact Mass466.20
IUPAC Name1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride
SMILESCC(=O)COc1ccccc1OCCCN1CCN(c2cc(=O)n(C)c(=O)n2C)CC1.Cl
InChIInChI=1S/C22H30N4O5.ClH/c1-17(27)16-31-19-8-5-4-7-18(19)30-14-6-9-25-10-12-26(13-11-25)20-15-21(28)24(3)22(29)23(20)2;/h4-5,7-8,15H,6,9-14,16H2,1-3H3;1H
InChIKeyRJIDWWBIHPVGAL-UHFFFAOYSA-N
XLogP1.06
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 19011810
1,3-dimethyl-6-[4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19011897
6-[4-[2-(2-acetylphenoxy)ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012090
6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19011768
6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012018
6-[4-[3-(3-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 10385868
6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012121
6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012062
ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate
CID 67812530
1,3-dimethyl-6-[4-[3-[2-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid
CID 67849734
1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19012156
1,3-dimethyl-6-[4-[3-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 67839381

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride (CID 19012089) is 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride is CC(=O)COc1ccccc1OCCCN1CCN(c2cc(=O)n(C)c(=O)n2C)CC1.Cl.
What is the InChIKey of 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride?
The InChIKey is RJIDWWBIHPVGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5.ClH/c1-17(27)16-31-19-8-5-4-7-18(19)30-14-6-9-25-10-12-26(13-11-25)20-15-21(28)24(3)22(29)23(20)2;/h4-5,7-8,15H,6,9-14,16H2,1-3H3;1H.
What are the key properties of 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride?
1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 466.97 g/mol, XLogP of 1.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 19012089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).