6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride

C19H26Cl2N4O3 — CID 19011810

IUPAC6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1c(N2CCN(CCCOc3ccccc3Cl)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H25ClN4O3.ClH/c1-21-17(14-18(25)22(2)19(21)26)24-11-9-23(10-12-24)8-5-13-27-16-7-4-3-6-15(16)20;/h3-4,6-7,14H,5,8-13H2,1-2H3;1H
InChIKeyHIBGHNDOGCYJFE-UHFFFAOYSA-N
MW429.35 g/mol
LogP1.75
Rot. Bonds6

About 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride

6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride (PubChem CID 19011810) has the molecular formula C19H26Cl2N4O3 and a molecular weight of 429.35 g/mol. Its IUPAC name is 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
PubChem CID19011810
Molecular FormulaC19H26Cl2N4O3
Molecular Weight429.35 g/mol
Exact Mass428.14
IUPAC Name6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1c(N2CCN(CCCOc3ccccc3Cl)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H25ClN4O3.ClH/c1-21-17(14-18(25)22(2)19(21)26)24-11-9-23(10-12-24)8-5-13-27-16-7-4-3-6-15(16)20;/h3-4,6-7,14H,5,8-13H2,1-2H3;1H
InChIKeyHIBGHNDOGCYJFE-UHFFFAOYSA-N
XLogP1.75
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-6-[4-[3-[2-(2-oxopropoxy)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride
CID 19012089
1,3-dimethyl-6-[4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19011897
6-[4-[3-(3-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 10385868
6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012018
6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012121
6-[4-[2-(2-acetylphenoxy)ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012090
1,3-dimethyl-6-[4-(3-phenylpropyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 19012064
1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19012156
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate
CID 67812530
6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012062
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride (CID 19011810) is 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride is Cl.Cn1c(N2CCN(CCCOc3ccccc3Cl)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
The InChIKey is HIBGHNDOGCYJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3.ClH/c1-21-17(14-18(25)22(2)19(21)26)24-11-9-23(10-12-24)8-5-13-27-16-7-4-3-6-15(16)20;/h3-4,6-7,14H,5,8-13H2,1-2H3;1H.
What are the key properties of 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride has a molecular weight of 429.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 19011810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).