N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine

C12H17N5O — CID 121016678

IUPACN-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
SMILESCc1noc(-c2cncnc2NCCC(C)C)n1
InChIInChI=1S/C12H17N5O/c1-8(2)4-5-14-11-10(6-13-7-15-11)12-16-9(3)17-18-12/h6-8H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyCPVFJAIKASWIIJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.29
Rot. Bonds5

About N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine

N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine (PubChem CID 121016678) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
PubChem CID121016678
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC NameN-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
SMILESCc1noc(-c2cncnc2NCCC(C)C)n1
InChIInChI=1S/C12H17N5O/c1-8(2)4-5-14-11-10(6-13-7-15-11)12-16-9(3)17-18-12/h6-8H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyCPVFJAIKASWIIJ-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine (CID 121016678) is N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine is Cc1noc(-c2cncnc2NCCC(C)C)n1.
What is the InChIKey of N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine?
The InChIKey is CPVFJAIKASWIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8(2)4-5-14-11-10(6-13-7-15-11)12-16-9(3)17-18-12/h6-8H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine?
N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine has a molecular weight of 247.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 121016678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).