5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C12H11F3N4O — CID 625021

IUPAC5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(OC(F)(F)F)c2)c(N)n1
InChIInChI=1S/C12H11F3N4O/c13-12(14,15)20-9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19)
InChIKeyMORSQLMVFPANHY-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.13
Rot. Bonds3

About 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 625021) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID625021
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC Name5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(OC(F)(F)F)c2)c(N)n1
InChIInChI=1S/C12H11F3N4O/c13-12(14,15)20-9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19)
InChIKeyMORSQLMVFPANHY-UHFFFAOYSA-N
XLogP2.13
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 625021) is 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is Nc1ncc(Cc2cccc(OC(F)(F)F)c2)c(N)n1.
What is the InChIKey of 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is MORSQLMVFPANHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O/c13-12(14,15)20-9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19).
What are the key properties of 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 284.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 625021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).