N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine

C15H23F3N4O2S — CID 126812512

IUPACN-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCS(=O)(=O)N1CCC(CNc2nc(C)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H23F3N4O2S/c1-3-4-7-25(23,24)22-6-5-12(10-22)9-19-14-20-11(2)8-13(21-14)15(16,17)18/h8,12H,3-7,9-10H2,1-2H3,(H,19,20,21)
InChIKeyHSDPSCXJHDMDQF-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.67
Rot. Bonds7

About N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine

N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 126812512) has the molecular formula C15H23F3N4O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID126812512
Molecular FormulaC15H23F3N4O2S
Molecular Weight380.44 g/mol
Exact Mass380.15
IUPAC NameN-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCS(=O)(=O)N1CCC(CNc2nc(C)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H23F3N4O2S/c1-3-4-7-25(23,24)22-6-5-12(10-22)9-19-14-20-11(2)8-13(21-14)15(16,17)18/h8,12H,3-7,9-10H2,1-2H3,(H,19,20,21)
InChIKeyHSDPSCXJHDMDQF-UHFFFAOYSA-N
XLogP2.67
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 126812512) is N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine is CCCCS(=O)(=O)N1CCC(CNc2nc(C)cc(C(F)(F)F)n2)C1.
What is the InChIKey of N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HSDPSCXJHDMDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2S/c1-3-4-7-25(23,24)22-6-5-12(10-22)9-19-14-20-11(2)8-13(21-14)15(16,17)18/h8,12H,3-7,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 380.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 126812512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).