N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine

C12H17F3N4O2S — CID 141126373

IUPACN-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC[C@@H]1CCNc1ncncc1C(F)(F)F
InChIInChI=1S/C12H17F3N4O2S/c1-22(20,21)19-6-2-3-9(19)4-5-17-11-10(12(13,14)15)7-16-8-18-11/h7-9H,2-6H2,1H3,(H,16,17,18)/t9-/m1/s1
InChIKeyRGZRPQPSKKHCDP-SECBINFHSA-N
MW338.36 g/mol
LogP1.72
Rot. Bonds5

About N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine

N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 141126373) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID141126373
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC NameN-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC[C@@H]1CCNc1ncncc1C(F)(F)F
InChIInChI=1S/C12H17F3N4O2S/c1-22(20,21)19-6-2-3-9(19)4-5-17-11-10(12(13,14)15)7-16-8-18-11/h7-9H,2-6H2,1H3,(H,16,17,18)/t9-/m1/s1
InChIKeyRGZRPQPSKKHCDP-SECBINFHSA-N
XLogP1.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine (CID 141126373) is N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine is CS(=O)(=O)N1CCC[C@@H]1CCNc1ncncc1C(F)(F)F.
What is the InChIKey of N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is RGZRPQPSKKHCDP-SECBINFHSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-22(20,21)19-6-2-3-9(19)4-5-17-11-10(12(13,14)15)7-16-8-18-11/h7-9H,2-6H2,1H3,(H,16,17,18)/t9-/m1/s1.
What are the key properties of N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine?
N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 338.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 141126373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).