5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine

C12H9ClN4O — CID 13333154

IUPAC5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine
SMILESCc1cc(Cl)cc2c(-c3cnc(N)nc3)noc12
InChIInChI=1S/C12H9ClN4O/c1-6-2-8(13)3-9-10(17-18-11(6)9)7-4-15-12(14)16-5-7/h2-5H,1H3,(H2,14,15,16)
InChIKeyRNYJHMWAJZARIV-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.83
Rot. Bonds1

About 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine

5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine (PubChem CID 13333154) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine
PubChem CID13333154
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine
SMILESCc1cc(Cl)cc2c(-c3cnc(N)nc3)noc12
InChIInChI=1S/C12H9ClN4O/c1-6-2-8(13)3-9-10(17-18-11(6)9)7-4-15-12(14)16-5-7/h2-5H,1H3,(H2,14,15,16)
InChIKeyRNYJHMWAJZARIV-UHFFFAOYSA-N
XLogP2.83
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine (CID 13333154) is 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine is Cc1cc(Cl)cc2c(-c3cnc(N)nc3)noc12.
What is the InChIKey of 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine?
The InChIKey is RNYJHMWAJZARIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-6-2-8(13)3-9-10(17-18-11(6)9)7-4-15-12(14)16-5-7/h2-5H,1H3,(H2,14,15,16).
What are the key properties of 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine?
5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine has a molecular weight of 260.68 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-7-methyl-1,2-benzoxazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 13333154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).