3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one

C20H16N2O3 — CID 166663084

IUPAC3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one
SMILESO=c1c(O)c(CCc2ccc(C#Cc3ccccc3)cc2)ncn1O
InChIInChI=1S/C20H16N2O3/c23-19-18(21-14-22(25)20(19)24)13-12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,14,23,25H,12-13H2
InChIKeyPMWOIQMFUKBDKH-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.37
Rot. Bonds3

About 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one

3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one (PubChem CID 166663084) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one
PubChem CID166663084
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one
SMILESO=c1c(O)c(CCc2ccc(C#Cc3ccccc3)cc2)ncn1O
InChIInChI=1S/C20H16N2O3/c23-19-18(21-14-22(25)20(19)24)13-12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,14,23,25H,12-13H2
InChIKeyPMWOIQMFUKBDKH-UHFFFAOYSA-N
XLogP2.37
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one?
The IUPAC name of 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one (CID 166663084) is 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one.
What is the SMILES notation for 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one?
The canonical SMILES for 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one is O=c1c(O)c(CCc2ccc(C#Cc3ccccc3)cc2)ncn1O.
What is the InChIKey of 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one?
The InChIKey is PMWOIQMFUKBDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c23-19-18(21-14-22(25)20(19)24)13-12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,14,23,25H,12-13H2.
What are the key properties of 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one?
3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one has a molecular weight of 332.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-6-[2-[4-(2-phenylethynyl)phenyl]ethyl]pyrimidin-4-one is sourced from PubChem (CID 166663084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).