4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

C17H13F3N6O — CID 123563654

IUPAC4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2nc(N)ncc2-c2noc(C(F)(F)F)n2)c2ccccc21
InChIInChI=1S/C17H13F3N6O/c1-26-8-9(10-4-2-3-5-13(10)26)6-12-11(7-22-16(21)23-12)14-24-15(27-25-14)17(18,19)20/h2-5,7-8H,6H2,1H3,(H2,21,22,23)
InChIKeyVYLWUPRUZGPJJA-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.21
Rot. Bonds3

About 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (PubChem CID 123563654) has the molecular formula C17H13F3N6O and a molecular weight of 374.33 g/mol. Its IUPAC name is 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
PubChem CID123563654
Molecular FormulaC17H13F3N6O
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC Name4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCn1cc(Cc2nc(N)ncc2-c2noc(C(F)(F)F)n2)c2ccccc21
InChIInChI=1S/C17H13F3N6O/c1-26-8-9(10-4-2-3-5-13(10)26)6-12-11(7-22-16(21)23-12)14-24-15(27-25-14)17(18,19)20/h2-5,7-8H,6H2,1H3,(H2,21,22,23)
InChIKeyVYLWUPRUZGPJJA-UHFFFAOYSA-N
XLogP3.21
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (CID 123563654) is 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is Cn1cc(Cc2nc(N)ncc2-c2noc(C(F)(F)F)n2)c2ccccc21.
What is the InChIKey of 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The InChIKey is VYLWUPRUZGPJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O/c1-26-8-9(10-4-2-3-5-13(10)26)6-12-11(7-22-16(21)23-12)14-24-15(27-25-14)17(18,19)20/h2-5,7-8H,6H2,1H3,(H2,21,22,23).
What are the key properties of 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine has a molecular weight of 374.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylindol-3-yl)methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 123563654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).