[2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate

C15H22F3N3O3S — CID 139335739

IUPAC[2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate
SMILESCC(C)CCc1nc(NC2CCC2OS(C)(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C15H22F3N3O3S/c1-9(2)4-5-11-10(15(16,17)18)8-19-14(20-11)21-12-6-7-13(12)24-25(3,22)23/h8-9,12-13H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyNBCZWGVSARKGND-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.00
Rot. Bonds7

About [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate

[2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate (PubChem CID 139335739) has the molecular formula C15H22F3N3O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate
PubChem CID139335739
Molecular FormulaC15H22F3N3O3S
Molecular Weight381.42 g/mol
Exact Mass381.13
IUPAC Name[2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate
SMILESCC(C)CCc1nc(NC2CCC2OS(C)(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C15H22F3N3O3S/c1-9(2)4-5-11-10(15(16,17)18)8-19-14(20-11)21-12-6-7-13(12)24-25(3,22)23/h8-9,12-13H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyNBCZWGVSARKGND-UHFFFAOYSA-N
XLogP3.00
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate?
The IUPAC name of [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate (CID 139335739) is [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate.
What is the SMILES notation for [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate?
The canonical SMILES for [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate is CC(C)CCc1nc(NC2CCC2OS(C)(=O)=O)ncc1C(F)(F)F.
What is the InChIKey of [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate?
The InChIKey is NBCZWGVSARKGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3S/c1-9(2)4-5-11-10(15(16,17)18)8-19-14(20-11)21-12-6-7-13(12)24-25(3,22)23/h8-9,12-13H,4-7H2,1-3H3,(H,19,20,21).
What are the key properties of [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate?
[2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate has a molecular weight of 381.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-methylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl] methanesulfonate is sourced from PubChem (CID 139335739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).