3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

C17H19N5O — CID 47063790

IUPAC3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCc1nccc(-c2cccc(NCc3nc(C(C)C)no3)c2)n1
InChIInChI=1S/C17H19N5O/c1-11(2)17-21-16(23-22-17)10-19-14-6-4-5-13(9-14)15-7-8-18-12(3)20-15/h4-9,11,19H,10H2,1-3H3
InChIKeyNPCZKXUVYYELCI-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.57
Rot. Bonds5

About 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 47063790) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID47063790
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCc1nccc(-c2cccc(NCc3nc(C(C)C)no3)c2)n1
InChIInChI=1S/C17H19N5O/c1-11(2)17-21-16(23-22-17)10-19-14-6-4-5-13(9-14)15-7-8-18-12(3)20-15/h4-9,11,19H,10H2,1-3H3
InChIKeyNPCZKXUVYYELCI-UHFFFAOYSA-N
XLogP3.57
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 47063790) is 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is Cc1nccc(-c2cccc(NCc3nc(C(C)C)no3)c2)n1.
What is the InChIKey of 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is NPCZKXUVYYELCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-11(2)17-21-16(23-22-17)10-19-14-6-4-5-13(9-14)15-7-8-18-12(3)20-15/h4-9,11,19H,10H2,1-3H3.
What are the key properties of 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 309.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrimidin-4-yl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 47063790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).