2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine

C9H10ClF3N4O2S — CID 118464616

IUPAC2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CC(Nc2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C9H10ClF3N4O2S/c1-20(18,19)17-3-5(4-17)15-7-6(9(11,12)13)2-14-8(10)16-7/h2,5H,3-4H2,1H3,(H,14,15,16)
InChIKeySJJOUZRSWFVTOD-UHFFFAOYSA-N
MW330.72 g/mol
LogP1.20
Rot. Bonds3

About 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 118464616) has the molecular formula C9H10ClF3N4O2S and a molecular weight of 330.72 g/mol. Its IUPAC name is 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID118464616
Molecular FormulaC9H10ClF3N4O2S
Molecular Weight330.72 g/mol
Exact Mass330.02
IUPAC Name2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)N1CC(Nc2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C9H10ClF3N4O2S/c1-20(18,19)17-3-5(4-17)15-7-6(9(11,12)13)2-14-8(10)16-7/h2,5H,3-4H2,1H3,(H,14,15,16)
InChIKeySJJOUZRSWFVTOD-UHFFFAOYSA-N
XLogP1.20
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine (CID 118464616) is 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine is CS(=O)(=O)N1CC(Nc2nc(Cl)ncc2C(F)(F)F)C1.
What is the InChIKey of 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is SJJOUZRSWFVTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N4O2S/c1-20(18,19)17-3-5(4-17)15-7-6(9(11,12)13)2-14-8(10)16-7/h2,5H,3-4H2,1H3,(H,14,15,16).
What are the key properties of 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 330.72 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylsulfonylazetidin-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 118464616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).