5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine

C20H20FN3O2S — CID 90312623

IUPAC5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine
SMILESCC(C)(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H20FN3O2S/c1-20(2,3)27(25,26)18-7-5-4-6-16(18)13-8-9-15(17(21)10-13)14-11-23-19(22)24-12-14/h4-12H,1-3H3,(H2,22,23,24)
InChIKeyFZNVAJBHSCYZFV-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.10
Rot. Bonds3

About 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine

5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90312623) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90312623
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine
SMILESCC(C)(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H20FN3O2S/c1-20(2,3)27(25,26)18-7-5-4-6-16(18)13-8-9-15(17(21)10-13)14-11-23-19(22)24-12-14/h4-12H,1-3H3,(H2,22,23,24)
InChIKeyFZNVAJBHSCYZFV-UHFFFAOYSA-N
XLogP4.10
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine (CID 90312623) is 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine is CC(C)(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is FZNVAJBHSCYZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-20(2,3)27(25,26)18-7-5-4-6-16(18)13-8-9-15(17(21)10-13)14-11-23-19(22)24-12-14/h4-12H,1-3H3,(H2,22,23,24).
What are the key properties of 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine?
5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 385.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-tert-butylsulfonylphenyl)-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90312623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).