1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione

C17H12N2O2 — CID 114552683

IUPAC1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cccc2ccccc12)c1ncccn1
InChIInChI=1S/C17H12N2O2/c20-15(11-16(21)17-18-9-4-10-19-17)14-8-3-6-12-5-1-2-7-13(12)14/h1-10H,11H2
InChIKeyINDSCKYHGKUCLJ-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.09
Rot. Bonds4

About 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione

1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione (PubChem CID 114552683) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione
PubChem CID114552683
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1cccc2ccccc12)c1ncccn1
InChIInChI=1S/C17H12N2O2/c20-15(11-16(21)17-18-9-4-10-19-17)14-8-3-6-12-5-1-2-7-13(12)14/h1-10H,11H2
InChIKeyINDSCKYHGKUCLJ-UHFFFAOYSA-N
XLogP3.09
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione?
The IUPAC name of 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione (CID 114552683) is 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione.
What is the SMILES notation for 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione?
The canonical SMILES for 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione is O=C(CC(=O)c1cccc2ccccc12)c1ncccn1.
What is the InChIKey of 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione?
The InChIKey is INDSCKYHGKUCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c20-15(11-16(21)17-18-9-4-10-19-17)14-8-3-6-12-5-1-2-7-13(12)14/h1-10H,11H2.
What are the key properties of 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione?
1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione has a molecular weight of 276.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione is sourced from PubChem (CID 114552683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).