2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

C12H17N5O — CID 115529262

IUPAC2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2ccnc(C)n2)no1
InChIInChI=1S/C12H17N5O/c1-3-9(7-13)6-11-16-12(17-18-11)10-4-5-14-8(2)15-10/h4-5,9H,3,6-7,13H2,1-2H3
InChIKeyKTCDNJQMQFEPIH-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.36
Rot. Bonds5

About 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 115529262) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID115529262
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2ccnc(C)n2)no1
InChIInChI=1S/C12H17N5O/c1-3-9(7-13)6-11-16-12(17-18-11)10-4-5-14-8(2)15-10/h4-5,9H,3,6-7,13H2,1-2H3
InChIKeyKTCDNJQMQFEPIH-UHFFFAOYSA-N
XLogP1.36
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 115531511
2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115529316
3,3-dimethyl-1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 115531401
1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 115531466
N-ethyl-3-methyl-1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115531504
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 113329287
2-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072670
1,1-difluoro-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 113329701
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 113329269
1-cyclopropyl-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 113329705
3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 113329320
2-methoxy-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109335

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 115529262) is 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(-c2ccnc(C)n2)no1.
What is the InChIKey of 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is KTCDNJQMQFEPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-3-9(7-13)6-11-16-12(17-18-11)10-4-5-14-8(2)15-10/h4-5,9H,3,6-7,13H2,1-2H3.
What are the key properties of 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 247.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 115529262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).