2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione

C21H16N2O3 — CID 71454760

IUPAC2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione
SMILESO=C1N=C(C2C(=O)c3ccccc3C2=O)CC(/C=C/c2ccccc2)N1
InChIInChI=1S/C21H16N2O3/c24-19-15-8-4-5-9-16(15)20(25)18(19)17-12-14(22-21(26)23-17)11-10-13-6-2-1-3-7-13/h1-11,14,18H,12H2,(H,22,26)/b11-10+
InChIKeySNSPYXAFPBEKAM-ZHACJKMWSA-N
MW344.37 g/mol
LogP3.32
Rot. Bonds3

About 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione

2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione (PubChem CID 71454760) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione
PubChem CID71454760
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione
SMILESO=C1N=C(C2C(=O)c3ccccc3C2=O)CC(/C=C/c2ccccc2)N1
InChIInChI=1S/C21H16N2O3/c24-19-15-8-4-5-9-16(15)20(25)18(19)17-12-14(22-21(26)23-17)11-10-13-6-2-1-3-7-13/h1-11,14,18H,12H2,(H,22,26)/b11-10+
InChIKeySNSPYXAFPBEKAM-ZHACJKMWSA-N
XLogP3.32
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione?
The IUPAC name of 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione (CID 71454760) is 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione.
What is the SMILES notation for 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione?
The canonical SMILES for 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione is O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(/C=C/c2ccccc2)N1.
What is the InChIKey of 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione?
The InChIKey is SNSPYXAFPBEKAM-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-19-15-8-4-5-9-16(15)20(25)18(19)17-12-14(22-21(26)23-17)11-10-13-6-2-1-3-7-13/h1-11,14,18H,12H2,(H,22,26)/b11-10+.
What are the key properties of 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione?
2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione has a molecular weight of 344.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-6-[(E)-2-phenylethenyl]-5,6-dihydro-1H-pyrimidin-4-yl]indene-1,3-dione is sourced from PubChem (CID 71454760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).