ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate

C25H30N4O7 — CID 67812530

IUPACethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(OCCCN3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)cccc2o1
InChIInChI=1S/C25H30N4O7/c1-4-34-24(32)20-15-17(30)23-18(7-5-8-19(23)36-20)35-14-6-9-28-10-12-29(13-11-28)21-16-22(31)27(3)25(33)26(21)2/h5,7-8,15-16H,4,6,9-14H2,1-3H3
InChIKeyNRFCNYONGFARKO-UHFFFAOYSA-N
MW498.54 g/mol
LogP0.96
Rot. Bonds8

About ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate

ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate (PubChem CID 67812530) has the molecular formula C25H30N4O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate
PubChem CID67812530
Molecular FormulaC25H30N4O7
Molecular Weight498.54 g/mol
Exact Mass498.21
IUPAC Nameethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(OCCCN3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)cccc2o1
InChIInChI=1S/C25H30N4O7/c1-4-34-24(32)20-15-17(30)23-18(7-5-8-19(23)36-20)35-14-6-9-28-10-12-29(13-11-28)21-16-22(31)27(3)25(33)26(21)2/h5,7-8,15-16H,4,6,9-14H2,1-3H3
InChIKeyNRFCNYONGFARKO-UHFFFAOYSA-N
XLogP0.96
TPSA116.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate with MolForge

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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-[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-[3-(4-acetyl-2-methylphenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19011768
6-[4-[2-(2-acetylphenoxy)ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012090
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
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19898763
6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012121
2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-5-(2-phenoxyethoxy)chromen-4-one
CID 12853019
1,3-dimethyl-6-[4-(3-phenylpropyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 19012064

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate (CID 67812530) is ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2c(OCCCN3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)cccc2o1.
What is the InChIKey of ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate?
The InChIKey is NRFCNYONGFARKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O7/c1-4-34-24(32)20-15-17(30)23-18(7-5-8-19(23)36-20)35-14-6-9-28-10-12-29(13-11-28)21-16-22(31)27(3)25(33)26(21)2/h5,7-8,15-16H,4,6,9-14H2,1-3H3.
What are the key properties of ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate?
ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 0.96, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 67812530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).