6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole

C12H8ClN3O — CID 116904381

IUPAC6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(-c3ccnc(Cl)n3)cc2o1
InChIInChI=1S/C12H8ClN3O/c1-7-15-10-3-2-8(6-11(10)17-7)9-4-5-14-12(13)16-9/h2-6H,1H3
InChIKeyCUYCUYLRAGMIDJ-UHFFFAOYSA-N
MW245.67 g/mol
LogP3.25
Rot. Bonds1

About 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole

6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole (PubChem CID 116904381) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole
PubChem CID116904381
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2ccc(-c3ccnc(Cl)n3)cc2o1
InChIInChI=1S/C12H8ClN3O/c1-7-15-10-3-2-8(6-11(10)17-7)9-4-5-14-12(13)16-9/h2-6H,1H3
InChIKeyCUYCUYLRAGMIDJ-UHFFFAOYSA-N
XLogP3.25
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[4-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-2-yl]ethanamine
CID 116897785
N-methyl-1-[4-(2-methyl-1,3-benzoxazol-6-yl)pyrimidin-2-yl]methanamine
CID 116897504
4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol
CID 174529253
N-methyl-4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-amine
CID 116900562
2-chloro-4-(3-methylphenyl)pyrimidine
CID 24901884
5-(2-chloropyrimidin-4-yl)-2-methyl-1,3-oxazole
CID 166610755
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
3-[4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]propan-1-amine
CID 116898105
2-chloro-4-naphthalen-2-ylpyrimidine;ethane
CID 90837684
6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
CID 134228541
5-[2-(azetidin-3-yl)pyrimidin-4-yl]-2-methyl-1,3-benzoxazole
CID 116898738
6-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-2-methyl-1,3-benzoxazole
CID 116854709

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole?
The IUPAC name of 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole (CID 116904381) is 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole?
The canonical SMILES for 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole is Cc1nc2ccc(-c3ccnc(Cl)n3)cc2o1.
What is the InChIKey of 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole?
The InChIKey is CUYCUYLRAGMIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c1-7-15-10-3-2-8(6-11(10)17-7)9-4-5-14-12(13)16-9/h2-6H,1H3.
What are the key properties of 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole?
6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole has a molecular weight of 245.67 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloropyrimidin-4-yl)-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 116904381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).