3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid

C13H21F3N4O3 — CID 122516795

IUPAC3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N)nc1N(C)CC(C)(C)CO.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N4O.C2HF3O2/c1-8-5-13-10(12)14-9(8)15(4)6-11(2,3)7-16;3-2(4,5)1(6)7/h5,16H,6-7H2,1-4H3,(H2,12,13,14);(H,6,7)
InChIKeyHPFLRLNQYIGQHB-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.46
Rot. Bonds4

About 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid

3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 122516795) has the molecular formula C13H21F3N4O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID122516795
Molecular FormulaC13H21F3N4O3
Molecular Weight338.33 g/mol
Exact Mass338.16
IUPAC Name3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N)nc1N(C)CC(C)(C)CO.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N4O.C2HF3O2/c1-8-5-13-10(12)14-9(8)15(4)6-11(2,3)7-16;3-2(4,5)1(6)7/h5,16H,6-7H2,1-4H3,(H2,12,13,14);(H,6,7)
InChIKeyHPFLRLNQYIGQHB-UHFFFAOYSA-N
XLogP1.46
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid (CID 122516795) is 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid is Cc1cnc(N)nc1N(C)CC(C)(C)CO.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is HPFLRLNQYIGQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O.C2HF3O2/c1-8-5-13-10(12)14-9(8)15(4)6-11(2,3)7-16;3-2(4,5)1(6)7/h5,16H,6-7H2,1-4H3,(H2,12,13,14);(H,6,7).
What are the key properties of 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid?
3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 338.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-methylpyrimidin-4-yl)-methylamino]-2,2-dimethylpropan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122516795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).