1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione

C25H22N2O4 — CID 66693303

IUPAC1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione
SMILESCCOC=C(C(=O)c1cnc(-c2ccccc2)n(-c2ccccc2)c1=O)C(=O)C1CC1
InChIInChI=1S/C25H22N2O4/c1-2-31-16-21(22(28)17-13-14-17)23(29)20-15-26-24(18-9-5-3-6-10-18)27(25(20)30)19-11-7-4-8-12-19/h3-12,15-17H,2,13-14H2,1H3
InChIKeyMFTVNSSKQAIMGG-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.98
Rot. Bonds8

About 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione

1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione (PubChem CID 66693303) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione
PubChem CID66693303
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione
SMILESCCOC=C(C(=O)c1cnc(-c2ccccc2)n(-c2ccccc2)c1=O)C(=O)C1CC1
InChIInChI=1S/C25H22N2O4/c1-2-31-16-21(22(28)17-13-14-17)23(29)20-15-26-24(18-9-5-3-6-10-18)27(25(20)30)19-11-7-4-8-12-19/h3-12,15-17H,2,13-14H2,1H3
InChIKeyMFTVNSSKQAIMGG-UHFFFAOYSA-N
XLogP3.98
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione (CID 66693303) is 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione is CCOC=C(C(=O)c1cnc(-c2ccccc2)n(-c2ccccc2)c1=O)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione?
The InChIKey is MFTVNSSKQAIMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-2-31-16-21(22(28)17-13-14-17)23(29)20-15-26-24(18-9-5-3-6-10-18)27(25(20)30)19-11-7-4-8-12-19/h3-12,15-17H,2,13-14H2,1H3.
What are the key properties of 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione?
1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione has a molecular weight of 414.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione is sourced from PubChem (CID 66693303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).