6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine

C15H17F3N4O2 — CID 19955480

IUPAC6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-8-4-7-23-11-6-3-2-5-10(11)15(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H4,19,20,21,22)
InChIKeyBOQULSHFABJIKN-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.82
Rot. Bonds6

About 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine

6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine (PubChem CID 19955480) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine
PubChem CID19955480
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-8-4-7-23-11-6-3-2-5-10(11)15(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H4,19,20,21,22)
InChIKeyBOQULSHFABJIKN-UHFFFAOYSA-N
XLogP2.82
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine (CID 19955480) is 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1OCCCOc1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine?
The InChIKey is BOQULSHFABJIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-8-4-7-23-11-6-3-2-5-10(11)15(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H4,19,20,21,22).
What are the key properties of 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine?
6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine has a molecular weight of 342.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 19955480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).