N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine

C24H20FN3O2S — CID 45272855

IUPACN-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN3O2S/c1-31(29,30)21-13-9-18(10-14-21)22-16-27-24(26-15-17-5-3-2-4-6-17)28-23(22)19-7-11-20(25)12-8-19/h2-14,16H,15H2,1H3,(H,26,27,28)
InChIKeyFNZJPCKNJWRWME-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.97
Rot. Bonds6

About N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine

N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 45272855) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID45272855
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC NameN-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN3O2S/c1-31(29,30)21-13-9-18(10-14-21)22-16-27-24(26-15-17-5-3-2-4-6-17)28-23(22)19-7-11-20(25)12-8-19/h2-14,16H,15H2,1H3,(H,26,27,28)
InChIKeyFNZJPCKNJWRWME-UHFFFAOYSA-N
XLogP4.97
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine (CID 45272855) is N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2cnc(NCc3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is FNZJPCKNJWRWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-31(29,30)21-13-9-18(10-14-21)22-16-27-24(26-15-17-5-3-2-4-6-17)28-23(22)19-7-11-20(25)12-8-19/h2-14,16H,15H2,1H3,(H,26,27,28).
What are the key properties of N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine?
N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 433.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 45272855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).