5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole

C15H14N4O — CID 116898738

IUPAC5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(-c3ccnc(C4CNC4)n3)ccc2o1
InChIInChI=1S/C15H14N4O/c1-9-18-13-6-10(2-3-14(13)20-9)12-4-5-17-15(19-12)11-7-16-8-11/h2-6,11,16H,7-8H2,1H3
InChIKeyXDBIBOAGGGATTL-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.28
Rot. Bonds2

About 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole

5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole (PubChem CID 116898738) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole
PubChem CID116898738
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(-c3ccnc(C4CNC4)n3)ccc2o1
InChIInChI=1S/C15H14N4O/c1-9-18-13-6-10(2-3-14(13)20-9)12-4-5-17-15(19-12)11-7-16-8-11/h2-6,11,16H,7-8H2,1H3
InChIKeyXDBIBOAGGGATTL-UHFFFAOYSA-N
XLogP2.28
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azetidin-3-yl)-4-(3,4-dimethylphenyl)pyrimidine
CID 116898684
N-methyl-4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-amine
CID 116900562
3-[4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]propan-1-amine
CID 116898105
6-(2-pyrrolidin-3-ylpyrimidin-4-yl)-1,3-benzoxazole
CID 116898831
2-(azetidin-3-yl)-4-(2,4,6-trimethylphenyl)pyrimidine
CID 116898704
2-(azetidin-3-yl)-4-(2,3,5,6-tetramethylphenyl)pyrimidine
CID 116898708
2-(azetidin-3-yl)-4-(2,5-dimethylphenyl)pyrimidine
CID 116898685
2-(azetidin-3-yl)-4-methylpyrimidine;dihydrochloride
CID 71298998
6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole
CID 116904381
3-(2-methyl-1,3-benzoxazol-5-yl)-1,2-oxazol-5-amine
CID 82492852
N-methyl-1-[4-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-2-yl]methanamine
CID 116897504
2-(azetidin-3-yl)-4-(4-methoxy-2,5-dimethylphenyl)pyrimidine
CID 116898706

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole?
The IUPAC name of 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole (CID 116898738) is 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole is Cc1nc2cc(-c3ccnc(C4CNC4)n3)ccc2o1.
What is the InChIKey of 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole?
The InChIKey is XDBIBOAGGGATTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-9-18-13-6-10(2-3-14(13)20-9)12-4-5-17-15(19-12)11-7-16-8-11/h2-6,11,16H,7-8H2,1H3.
What are the key properties of 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole?
5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole has a molecular weight of 266.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 116898738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).