6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C22H30N4O4 — CID 19011768

IUPAC6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)c(C)c1
InChIInChI=1S/C22H30N4O4/c1-16-14-18(17(2)27)6-7-19(16)30-13-5-8-25-9-11-26(12-10-25)20-15-21(28)24(4)22(29)23(20)3/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyMRGWYFFOCLGGDC-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.19
Rot. Bonds7

About 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 19011768) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID19011768
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)c(C)c1
InChIInChI=1S/C22H30N4O4/c1-16-14-18(17(2)27)6-7-19(16)30-13-5-8-25-9-11-26(12-10-25)20-15-21(28)24(4)22(29)23(20)3/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyMRGWYFFOCLGGDC-UHFFFAOYSA-N
XLogP1.19
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
6-[4-[2-(2-acetylphenoxy)ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012090
6-[4-[3-(5-chloro-2-hydroxyphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012018
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-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012121
1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19012156
6-[4-[3-(3-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 10385868
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-[4-nitro-2-(pyridine-3-carbonyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 67839381
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 19011768) is 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is CC(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)c(C)c1.
What is the InChIKey of 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is MRGWYFFOCLGGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16-14-18(17(2)27)6-7-19(16)30-13-5-8-25-9-11-26(12-10-25)20-15-21(28)24(4)22(29)23(20)3/h6-7,14-15H,5,8-13H2,1-4H3.
What are the key properties of 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 414.51 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 19011768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).