1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one

C22H25N3O4 — CID 24748349

IUPAC1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
SMILESCOc1cc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc(OC)n1
InChIInChI=1S/C22H25N3O4/c1-27-20-14-17(24-22(25-20)28-2)19-15-23-21(29-19)18(26)13-9-4-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15H,3-4,6,9-10,13H2,1-2H3
InChIKeyGZXPZNRGZSEVND-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.52
Rot. Bonds11

About 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one

1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one (PubChem CID 24748349) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
PubChem CID24748349
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
SMILESCOc1cc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc(OC)n1
InChIInChI=1S/C22H25N3O4/c1-27-20-14-17(24-22(25-20)28-2)19-15-23-21(29-19)18(26)13-9-4-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15H,3-4,6,9-10,13H2,1-2H3
InChIKeyGZXPZNRGZSEVND-UHFFFAOYSA-N
XLogP4.52
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
The IUPAC name of 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one (CID 24748349) is 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one.
What is the SMILES notation for 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
The canonical SMILES for 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one is COc1cc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc(OC)n1.
What is the InChIKey of 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
The InChIKey is GZXPZNRGZSEVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-27-20-14-17(24-22(25-20)28-2)19-15-23-21(29-19)18(26)13-9-4-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15H,3-4,6,9-10,13H2,1-2H3.
What are the key properties of 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one has a molecular weight of 395.46 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dimethoxypyrimidin-4-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one is sourced from PubChem (CID 24748349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).