N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide

C9H12ClF3N4O2S — CID 106341465

IUPACN-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N4O2S/c1-20(18,19)15-4-2-3-14-7-5-6(10)16-8(17-7)9(11,12)13/h5,15H,2-4H2,1H3,(H,14,16,17)
InChIKeyRPKBKLIGUPBIPI-UHFFFAOYSA-N
MW332.74 g/mol
LogP1.50
Rot. Bonds6

About N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide

N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide (PubChem CID 106341465) has the molecular formula C9H12ClF3N4O2S and a molecular weight of 332.74 g/mol. Its IUPAC name is N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide
PubChem CID106341465
Molecular FormulaC9H12ClF3N4O2S
Molecular Weight332.74 g/mol
Exact Mass332.03
IUPAC NameN-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N4O2S/c1-20(18,19)15-4-2-3-14-7-5-6(10)16-8(17-7)9(11,12)13/h5,15H,2-4H2,1H3,(H,14,16,17)
InChIKeyRPKBKLIGUPBIPI-UHFFFAOYSA-N
XLogP1.50
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide (CID 106341465) is N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide?
The InChIKey is RPKBKLIGUPBIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N4O2S/c1-20(18,19)15-4-2-3-14-7-5-6(10)16-8(17-7)9(11,12)13/h5,15H,2-4H2,1H3,(H,14,16,17).
What are the key properties of N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide?
N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide has a molecular weight of 332.74 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 106341465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).