4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C11H16F3N5O2S — CID 141126356

IUPAC4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC[C@@H](Nc2nc(N)ncc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O2S/c1-22(20,21)19-4-2-3-7(6-19)17-9-8(11(12,13)14)5-16-10(15)18-9/h5,7H,2-4,6H2,1H3,(H3,15,16,17,18)/t7-/m1/s1
InChIKeyYZFKJTDIFKQCAO-SSDOTTSWSA-N
MW339.34 g/mol
LogP0.91
Rot. Bonds3

About 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 141126356) has the molecular formula C11H16F3N5O2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID141126356
Molecular FormulaC11H16F3N5O2S
Molecular Weight339.34 g/mol
Exact Mass339.10
IUPAC Name4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC[C@@H](Nc2nc(N)ncc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O2S/c1-22(20,21)19-4-2-3-7(6-19)17-9-8(11(12,13)14)5-16-10(15)18-9/h5,7H,2-4,6H2,1H3,(H3,15,16,17,18)/t7-/m1/s1
InChIKeyYZFKJTDIFKQCAO-SSDOTTSWSA-N
XLogP0.91
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 141126356) is 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)ncc2C(F)(F)F)C1.
What is the InChIKey of 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is YZFKJTDIFKQCAO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16F3N5O2S/c1-22(20,21)19-4-2-3-7(6-19)17-9-8(11(12,13)14)5-16-10(15)18-9/h5,7H,2-4,6H2,1H3,(H3,15,16,17,18)/t7-/m1/s1.
What are the key properties of 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 339.34 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141126356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).