5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine

C11H7ClN4O — CID 13333152

IUPAC5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine
SMILESNc1ncc(-c2noc3ccc(Cl)cc23)cn1
InChIInChI=1S/C11H7ClN4O/c12-7-1-2-9-8(3-7)10(16-17-9)6-4-14-11(13)15-5-6/h1-5H,(H2,13,14,15)
InChIKeyZZRGUIHMLCLSDI-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.52
Rot. Bonds1

About 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine

5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine (PubChem CID 13333152) has the molecular formula C11H7ClN4O and a molecular weight of 246.66 g/mol. Its IUPAC name is 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine
PubChem CID13333152
Molecular FormulaC11H7ClN4O
Molecular Weight246.66 g/mol
Exact Mass246.03
IUPAC Name5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine
SMILESNc1ncc(-c2noc3ccc(Cl)cc23)cn1
InChIInChI=1S/C11H7ClN4O/c12-7-1-2-9-8(3-7)10(16-17-9)6-4-14-11(13)15-5-6/h1-5H,(H2,13,14,15)
InChIKeyZZRGUIHMLCLSDI-UHFFFAOYSA-N
XLogP2.52
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine
CID 13333154
5-chloro-3-thiophen-2-yl-1,2-benzoxazole
CID 13404237
CID 88576146
CID 88576146
(5-chloro-1,2-benzoxazol-3-yl)methanamine;hydrochloride
CID 82020480
5-fluoro-3-(4-fluorophenyl)-1,2-benzoxazole
CID 18357602
2-[(5-chloro-1,2-benzoxazol-3-yl)sulfanyl]ethanamine;hydrochloride
CID 18696160
5-chloro-3-propyl-1,2-benzoxazole
CID 177441430
6-chloro-3-phenyl-1,2-benzoxazole;methanamine;prop-1-ene
CID 174369929
3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole
CID 18357626
2-(5-chloro-1,2-benzoxazol-3-yl)acetic acid
CID 15562921
3-(5-chloro-6-methyl-1,2-benzoxazol-3-yl)aniline
CID 82105917
1-N-(5-chloro-1,2-benzoxazol-3-yl)cyclobutane-1,3-diamine
CID 175943316

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine (CID 13333152) is 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine is Nc1ncc(-c2noc3ccc(Cl)cc23)cn1.
What is the InChIKey of 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine?
The InChIKey is ZZRGUIHMLCLSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O/c12-7-1-2-9-8(3-7)10(16-17-9)6-4-14-11(13)15-5-6/h1-5H,(H2,13,14,15).
What are the key properties of 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine?
5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine has a molecular weight of 246.66 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1,2-benzoxazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 13333152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).