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

C19H26ClFN4O3 — CID 19011827

IUPAC6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H25FN4O3.ClH/c1-21-17(14-18(25)22(2)19(21)26)24-11-9-23(10-12-24)8-3-13-27-16-6-4-15(20)5-7-16;/h4-7,14H,3,8-13H2,1-2H3;1H
InChIKeyBOZQMYMBXOYELS-UHFFFAOYSA-N
MW412.89 g/mol
LogP1.24
Rot. Bonds6

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

6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride (PubChem CID 19011827) has the molecular formula C19H26ClFN4O3 and a molecular weight of 412.89 g/mol. Its IUPAC name is 6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
PubChem CID19011827
Molecular FormulaC19H26ClFN4O3
Molecular Weight412.89 g/mol
Exact Mass412.17
IUPAC Name6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H25FN4O3.ClH/c1-21-17(14-18(25)22(2)19(21)26)24-11-9-23(10-12-24)8-3-13-27-16-6-4-15(20)5-7-16;/h4-7,14H,3,8-13H2,1-2H3;1H
InChIKeyBOZQMYMBXOYELS-UHFFFAOYSA-N
XLogP1.24
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride (CID 19011827) is 6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride is Cl.Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
The InChIKey is BOZQMYMBXOYELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3.ClH/c1-21-17(14-18(25)22(2)19(21)26)24-11-9-23(10-12-24)8-3-13-27-16-6-4-15(20)5-7-16;/h4-7,14H,3,8-13H2,1-2H3;1H.
What are the key properties of 6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride?
6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride has a molecular weight of 412.89 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 19011827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).