6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C19H25ClN4O4 — CID 19012018

IUPAC6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCOc3cc(Cl)ccc3O)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H25ClN4O4/c1-21-17(13-18(26)22(2)19(21)27)24-9-7-23(8-10-24)6-3-11-28-16-12-14(20)4-5-15(16)25/h4-5,12-13,25H,3,6-11H2,1-2H3
InChIKeyDXVLFBLSBHOQKH-UHFFFAOYSA-N
MW408.89 g/mol
LogP1.03
Rot. Bonds6

About 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 19012018) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID19012018
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCOc3cc(Cl)ccc3O)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H25ClN4O4/c1-21-17(13-18(26)22(2)19(21)27)24-9-7-23(8-10-24)6-3-11-28-16-12-14(20)4-5-15(16)25/h4-5,12-13,25H,3,6-11H2,1-2H3
InChIKeyDXVLFBLSBHOQKH-UHFFFAOYSA-N
XLogP1.03
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 19011810
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-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19011768
1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19012156
6-[4-[2-(2-acetylphenoxy)ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012090
6-[4-[3-(4-chloro-N-propylanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19011761
1,3-dimethyl-6-[4-(3-phenylpropyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 19012064
ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate
CID 67812530
6-[4-[3-(4-aminoanilino)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19011792

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 19012018) is 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N2CCN(CCCOc3cc(Cl)ccc3O)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is DXVLFBLSBHOQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-21-17(13-18(26)22(2)19(21)27)24-9-7-23(8-10-24)6-3-11-28-16-12-14(20)4-5-15(16)25/h4-5,12-13,25H,3,6-11H2,1-2H3.
What are the key properties of 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 408.89 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 19012018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).