1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C13H19Cl2N5O — CID 120867596

IUPAC1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2nc(C(C)C)ncc2Cl)n1.Cl
InChIInChI=1S/C13H18ClN5O.ClH/c1-7(2)12-16-6-9(14)11(18-12)13-17-10(19-20-13)5-8(3)15-4;/h6-8,15H,5H2,1-4H3;1H
InChIKeyGRUFVQHISBERSE-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.88
Rot. Bonds5

About 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867596) has the molecular formula C13H19Cl2N5O and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867596
Molecular FormulaC13H19Cl2N5O
Molecular Weight332.24 g/mol
Exact Mass331.10
IUPAC Name1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2nc(C(C)C)ncc2Cl)n1.Cl
InChIInChI=1S/C13H18ClN5O.ClH/c1-7(2)12-16-6-9(14)11(18-12)13-17-10(19-20-13)5-8(3)15-4;/h6-8,15H,5H2,1-4H3;1H
InChIKeyGRUFVQHISBERSE-UHFFFAOYSA-N
XLogP2.88
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867596) is 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2nc(C(C)C)ncc2Cl)n1.Cl.
What is the InChIKey of 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is GRUFVQHISBERSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O.ClH/c1-7(2)12-16-6-9(14)11(18-12)13-17-10(19-20-13)5-8(3)15-4;/h6-8,15H,5H2,1-4H3;1H.
What are the key properties of 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 332.24 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloro-2-propan-2-ylpyrimidin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).