3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid

C19H17F3N4O3 — CID 69080937

IUPAC3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2cccc(-c3cccc(O)c3)c2)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O.C2HF3O2/c1-11-8-16(21-17(18)19-11)20-14-6-2-4-12(9-14)13-5-3-7-15(22)10-13;3-2(4,5)1(6)7/h2-10,22H,1H3,(H3,18,19,20,21);(H,6,7)
InChIKeyNHZSUYALYLLAGC-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.12
Rot. Bonds3

About 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid

3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 69080937) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid
PubChem CID69080937
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2cccc(-c3cccc(O)c3)c2)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O.C2HF3O2/c1-11-8-16(21-17(18)19-11)20-14-6-2-4-12(9-14)13-5-3-7-15(22)10-13;3-2(4,5)1(6)7/h2-10,22H,1H3,(H3,18,19,20,21);(H,6,7)
InChIKeyNHZSUYALYLLAGC-UHFFFAOYSA-N
XLogP4.12
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid (CID 69080937) is 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid is Cc1cc(Nc2cccc(-c3cccc(O)c3)c2)nc(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is NHZSUYALYLLAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C2HF3O2/c1-11-8-16(21-17(18)19-11)20-14-6-2-4-12(9-14)13-5-3-7-15(22)10-13;3-2(4,5)1(6)7/h2-10,22H,1H3,(H3,18,19,20,21);(H,6,7).
What are the key properties of 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid?
3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 406.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69080937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).