7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one

C20H21N3O2 — CID 11290604

IUPAC7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2ccncn2)o1
InChIInChI=1S/C20H21N3O2/c24-18(11-7-2-1-4-8-16-9-5-3-6-10-16)20-22-14-19(25-20)17-12-13-21-15-23-17/h3,5-6,9-10,12-15H,1-2,4,7-8,11H2
InChIKeyNKCBTEZOYNAIFR-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.51
Rot. Bonds9

About 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one

7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 11290604) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID11290604
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2ccncn2)o1
InChIInChI=1S/C20H21N3O2/c24-18(11-7-2-1-4-8-16-9-5-3-6-10-16)20-22-14-19(25-20)17-12-13-21-15-23-17/h3,5-6,9-10,12-15H,1-2,4,7-8,11H2
InChIKeyNKCBTEZOYNAIFR-UHFFFAOYSA-N
XLogP4.51
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one (CID 11290604) is 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one is O=C(CCCCCCc1ccccc1)c1ncc(-c2ccncn2)o1.
What is the InChIKey of 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is NKCBTEZOYNAIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-18(11-7-2-1-4-8-16-9-5-3-6-10-16)20-22-14-19(25-20)17-12-13-21-15-23-17/h3,5-6,9-10,12-15H,1-2,4,7-8,11H2.
What are the key properties of 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one?
7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 335.41 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(5-pyrimidin-4-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 11290604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).