2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine

C12H12ClFN4O2S — CID 122701962

IUPAC2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine
SMILESCC(C(C)(Cl)c1ncc(F)cn1)S(=O)(=O)c1ncccn1
InChIInChI=1S/C12H12ClFN4O2S/c1-8(21(19,20)11-15-4-3-5-16-11)12(2,13)10-17-6-9(14)7-18-10/h3-8H,1-2H3
InChIKeyPTABGHONSKOHGQ-UHFFFAOYSA-N
MW330.77 g/mol
LogP1.72
Rot. Bonds4

About 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine

2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine (PubChem CID 122701962) has the molecular formula C12H12ClFN4O2S and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine.

Molecular Properties

Compound Name2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine
PubChem CID122701962
Molecular FormulaC12H12ClFN4O2S
Molecular Weight330.77 g/mol
Exact Mass330.04
IUPAC Name2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine
SMILESCC(C(C)(Cl)c1ncc(F)cn1)S(=O)(=O)c1ncccn1
InChIInChI=1S/C12H12ClFN4O2S/c1-8(21(19,20)11-15-4-3-5-16-11)12(2,13)10-17-6-9(14)7-18-10/h3-8H,1-2H3
InChIKeyPTABGHONSKOHGQ-UHFFFAOYSA-N
XLogP1.72
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine?
The IUPAC name of 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine (CID 122701962) is 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine.
What is the SMILES notation for 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine?
The canonical SMILES for 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine is CC(C(C)(Cl)c1ncc(F)cn1)S(=O)(=O)c1ncccn1.
What is the InChIKey of 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine?
The InChIKey is PTABGHONSKOHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2S/c1-8(21(19,20)11-15-4-3-5-16-11)12(2,13)10-17-6-9(14)7-18-10/h3-8H,1-2H3.
What are the key properties of 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine?
2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine has a molecular weight of 330.77 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine is sourced from PubChem (CID 122701962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).