N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine

C12H11F3N6O — CID 119041070

IUPACN-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine
SMILESCc1cc(CN(C)c2nc(C(F)(F)F)nc3nc[nH]c23)no1
InChIInChI=1S/C12H11F3N6O/c1-6-3-7(20-22-6)4-21(2)10-8-9(17-5-16-8)18-11(19-10)12(13,14)15/h3,5H,4H2,1-2H3,(H,16,17,18,19)
InChIKeyFXXUYNZNVQGQLI-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.30
Rot. Bonds3

About N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine

N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine (PubChem CID 119041070) has the molecular formula C12H11F3N6O and a molecular weight of 312.26 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine
PubChem CID119041070
Molecular FormulaC12H11F3N6O
Molecular Weight312.26 g/mol
Exact Mass312.09
IUPAC NameN-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine
SMILESCc1cc(CN(C)c2nc(C(F)(F)F)nc3nc[nH]c23)no1
InChIInChI=1S/C12H11F3N6O/c1-6-3-7(20-22-6)4-21(2)10-8-9(17-5-16-8)18-11(19-10)12(13,14)15/h3,5H,4H2,1-2H3,(H,16,17,18,19)
InChIKeyFXXUYNZNVQGQLI-UHFFFAOYSA-N
XLogP2.30
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine?
The IUPAC name of N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine (CID 119041070) is N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine.
What is the SMILES notation for N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine?
The canonical SMILES for N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine is Cc1cc(CN(C)c2nc(C(F)(F)F)nc3nc[nH]c23)no1.
What is the InChIKey of N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine?
The InChIKey is FXXUYNZNVQGQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6O/c1-6-3-7(20-22-6)4-21(2)10-8-9(17-5-16-8)18-11(19-10)12(13,14)15/h3,5H,4H2,1-2H3,(H,16,17,18,19).
What are the key properties of N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine?
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine has a molecular weight of 312.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(trifluoromethyl)-7H-purin-6-amine is sourced from PubChem (CID 119041070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).