N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C13H19F3N4O2S — CID 56877886

IUPACN-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESO=S(=O)(CCNc1nccc(CCC(F)(F)F)n1)N1CCCC1
InChIInChI=1S/C13H19F3N4O2S/c14-13(15,16)5-3-11-4-6-17-12(19-11)18-7-10-23(21,22)20-8-1-2-9-20/h4,6H,1-3,5,7-10H2,(H,17,18,19)
InChIKeyPJLLZNOIJZWQKM-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.81
Rot. Bonds7

About N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 56877886) has the molecular formula C13H19F3N4O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID56877886
Molecular FormulaC13H19F3N4O2S
Molecular Weight352.38 g/mol
Exact Mass352.12
IUPAC NameN-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESO=S(=O)(CCNc1nccc(CCC(F)(F)F)n1)N1CCCC1
InChIInChI=1S/C13H19F3N4O2S/c14-13(15,16)5-3-11-4-6-17-12(19-11)18-7-10-23(21,22)20-8-1-2-9-20/h4,6H,1-3,5,7-10H2,(H,17,18,19)
InChIKeyPJLLZNOIJZWQKM-UHFFFAOYSA-N
XLogP1.81
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 56877886) is N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is O=S(=O)(CCNc1nccc(CCC(F)(F)F)n1)N1CCCC1.
What is the InChIKey of N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is PJLLZNOIJZWQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2S/c14-13(15,16)5-3-11-4-6-17-12(19-11)18-7-10-23(21,22)20-8-1-2-9-20/h4,6H,1-3,5,7-10H2,(H,17,18,19).
What are the key properties of N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 352.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylsulfonylethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 56877886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).