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

C13H13F3N4O — CID 626825

IUPAC5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O/c1-21-10-3-2-7(5-9(10)13(14,15)16)4-8-6-19-12(18)20-11(8)17/h2-3,5-6H,4H2,1H3,(H4,17,18,19,20)
InChIKeyGGYXPFIQXDUACT-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.26
Rot. Bonds3

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

5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 626825) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID626825
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N4O/c1-21-10-3-2-7(5-9(10)13(14,15)16)4-8-6-19-12(18)20-11(8)17/h2-3,5-6H,4H2,1H3,(H4,17,18,19,20)
InChIKeyGGYXPFIQXDUACT-UHFFFAOYSA-N
XLogP2.26
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 626825) is 5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F.
What is the InChIKey of 5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is GGYXPFIQXDUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-21-10-3-2-7(5-9(10)13(14,15)16)4-8-6-19-12(18)20-11(8)17/h2-3,5-6H,4H2,1H3,(H4,17,18,19,20).
What are the key properties of 5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 298.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 626825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).