1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol

C12H17F3N4O2 — CID 106773424

IUPAC1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCCCNc1cc(N2CC(O)C(O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2/c1-2-3-16-9-4-10(18-11(17-9)12(13,14)15)19-5-7(20)8(21)6-19/h4,7-8,20-21H,2-3,5-6H2,1H3,(H,16,17,18)
InChIKeyIQJVACFGLXAVDH-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.86
Rot. Bonds4

About 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol

1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol (PubChem CID 106773424) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
PubChem CID106773424
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCCCNc1cc(N2CC(O)C(O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2/c1-2-3-16-9-4-10(18-11(17-9)12(13,14)15)19-5-7(20)8(21)6-19/h4,7-8,20-21H,2-3,5-6H2,1H3,(H,16,17,18)
InChIKeyIQJVACFGLXAVDH-UHFFFAOYSA-N
XLogP0.86
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol (CID 106773424) is 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol is CCCNc1cc(N2CC(O)C(O)C2)nc(C(F)(F)F)n1.
What is the InChIKey of 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The InChIKey is IQJVACFGLXAVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-2-3-16-9-4-10(18-11(17-9)12(13,14)15)19-5-7(20)8(21)6-19/h4,7-8,20-21H,2-3,5-6H2,1H3,(H,16,17,18).
What are the key properties of 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol has a molecular weight of 306.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106773424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).