N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine

C21H20F3N3O2S — CID 90102472

IUPACN-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-21(2,3)30(28,29)12-13-4-7-15(8-5-13)26-20-25-11-18(24)19(27-20)16-9-6-14(22)10-17(16)23/h4-11H,12H2,1-3H3,(H,25,26,27)
InChIKeyMJXXCLSFWMUCKK-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.02
Rot. Bonds5

About N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine

N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine (PubChem CID 90102472) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
PubChem CID90102472
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC NameN-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-21(2,3)30(28,29)12-13-4-7-15(8-5-13)26-20-25-11-18(24)19(27-20)16-9-6-14(22)10-17(16)23/h4-11H,12H2,1-3H3,(H,25,26,27)
InChIKeyMJXXCLSFWMUCKK-UHFFFAOYSA-N
XLogP5.02
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine (CID 90102472) is N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine is CC(C)(C)S(=O)(=O)Cc1ccc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc1.
What is the InChIKey of N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The InChIKey is MJXXCLSFWMUCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-21(2,3)30(28,29)12-13-4-7-15(8-5-13)26-20-25-11-18(24)19(27-20)16-9-6-14(22)10-17(16)23/h4-11H,12H2,1-3H3,(H,25,26,27).
What are the key properties of N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine has a molecular weight of 435.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 90102472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).