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

C12H17N5O — CID 113329287

IUPACN-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(-c2ccnc(C)n2)no1
InChIInChI=1S/C12H17N5O/c1-4-8(2)14-7-11-16-12(17-18-11)10-5-6-13-9(3)15-10/h5-6,8,14H,4,7H2,1-3H3
InChIKeyXTCBBBBXCDUCMQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.72
Rot. Bonds5

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

N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (PubChem CID 113329287) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
PubChem CID113329287
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC NameN-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(-c2ccnc(C)n2)no1
InChIInChI=1S/C12H17N5O/c1-4-8(2)14-7-11-16-12(17-18-11)10-5-6-13-9(3)15-10/h5-6,8,14H,4,7H2,1-3H3
InChIKeyXTCBBBBXCDUCMQ-UHFFFAOYSA-N
XLogP1.72
TPSA76.73 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 ≤ 51.72
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-propylpropan-2-amine
CID 115531466
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 113329269
N-ethyl-3-methyl-1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115531504
2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 115529262
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
1,1-difluoro-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 113329701
3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 115531396
3,3-dimethyl-1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 115531401
(2R)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 27261231
3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 113329320
1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115529198

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (CID 113329287) is N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is CCC(C)NCc1nc(-c2ccnc(C)n2)no1.
What is the InChIKey of N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The InChIKey is XTCBBBBXCDUCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-4-8(2)14-7-11-16-12(17-18-11)10-5-6-13-9(3)15-10/h5-6,8,14H,4,7H2,1-3H3.
What are the key properties of N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine has a molecular weight of 247.30 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 113329287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).