6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine

C13H10F6N4 — CID 90189586

IUPAC6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N)n1
InChIInChI=1S/C13H10F6N4/c1-21-10-5-9(22-11(20)23-10)6-2-7(12(14,15)16)4-8(3-6)13(17,18)19/h2-5H,1H3,(H3,20,21,22,23)
InChIKeyBEZFOUMCCJIGAT-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.81
Rot. Bonds2

About 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine

6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 90189586) has the molecular formula C13H10F6N4 and a molecular weight of 336.24 g/mol. Its IUPAC name is 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID90189586
Molecular FormulaC13H10F6N4
Molecular Weight336.24 g/mol
Exact Mass336.08
IUPAC Name6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N)n1
InChIInChI=1S/C13H10F6N4/c1-21-10-5-9(22-11(20)23-10)6-2-7(12(14,15)16)4-8(3-6)13(17,18)19/h2-5H,1H3,(H3,20,21,22,23)
InChIKeyBEZFOUMCCJIGAT-UHFFFAOYSA-N
XLogP3.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine (CID 90189586) is 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine is CNc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N)n1.
What is the InChIKey of 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is BEZFOUMCCJIGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N4/c1-21-10-5-9(22-11(20)23-10)6-2-7(12(14,15)16)4-8(3-6)13(17,18)19/h2-5H,1H3,(H3,20,21,22,23).
What are the key properties of 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 336.24 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 90189586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).