4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

C11H13F3N6O — CID 106411890

IUPAC4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCc2ncon2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N6O/c1-2-3-15-10-18-7(11(12,13)14)4-8(19-10)16-5-9-17-6-21-20-9/h4,6H,2-3,5H2,1H3,(H2,15,16,18,19)
InChIKeyQAUWMXPBGKASMY-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.31
Rot. Bonds6

About 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 106411890) has the molecular formula C11H13F3N6O and a molecular weight of 302.26 g/mol. Its IUPAC name is 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID106411890
Molecular FormulaC11H13F3N6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCc2ncon2)cc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N6O/c1-2-3-15-10-18-7(11(12,13)14)4-8(19-10)16-5-9-17-6-21-20-9/h4,6H,2-3,5H2,1H3,(H2,15,16,18,19)
InChIKeyQAUWMXPBGKASMY-UHFFFAOYSA-N
XLogP2.31
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 106411890) is 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CCCNc1nc(NCc2ncon2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is QAUWMXPBGKASMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O/c1-2-3-15-10-18-7(11(12,13)14)4-8(19-10)16-5-9-17-6-21-20-9/h4,6H,2-3,5H2,1H3,(H2,15,16,18,19).
What are the key properties of 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 302.26 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 106411890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).