4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole

C20H14ClN3O — CID 2745722

IUPAC4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1-c1ccnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H14ClN3O/c1-13-18(19(24-25-13)14-5-3-2-4-6-14)17-11-12-22-20(23-17)15-7-9-16(21)10-8-15/h2-12H,1H3
InChIKeyOHVOJEYITWTADD-UHFFFAOYSA-N
MW347.81 g/mol
LogP5.43
Rot. Bonds3

About 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole

4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole (PubChem CID 2745722) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole
PubChem CID2745722
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1-c1ccnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H14ClN3O/c1-13-18(19(24-25-13)14-5-3-2-4-6-14)17-11-12-22-20(23-17)15-7-9-16(21)10-8-15/h2-12H,1H3
InChIKeyOHVOJEYITWTADD-UHFFFAOYSA-N
XLogP5.43
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.81
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole?
The IUPAC name of 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole (CID 2745722) is 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole.
What is the SMILES notation for 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole?
The canonical SMILES for 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole is Cc1onc(-c2ccccc2)c1-c1ccnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole?
The InChIKey is OHVOJEYITWTADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c1-13-18(19(24-25-13)14-5-3-2-4-6-14)17-11-12-22-20(23-17)15-7-9-16(21)10-8-15/h2-12H,1H3.
What are the key properties of 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole?
4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole has a molecular weight of 347.81 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole is sourced from PubChem (CID 2745722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).