[2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone

C19H16FN3O3S — CID 134539202

IUPAC[2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)c2cnc(NCc3ccc(F)cc3)nc2)c1
InChIInChI=1S/C19H16FN3O3S/c1-27(25,26)17-4-2-3-14(9-17)18(24)15-11-22-19(23-12-15)21-10-13-5-7-16(20)8-6-13/h2-9,11-12H,10H2,1H3,(H,21,22,23)
InChIKeyAOIAZXAIBOFFCK-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.86
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone

[2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 134539202) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID134539202
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name[2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)c2cnc(NCc3ccc(F)cc3)nc2)c1
InChIInChI=1S/C19H16FN3O3S/c1-27(25,26)17-4-2-3-14(9-17)18(24)15-11-22-19(23-12-15)21-10-13-5-7-16(20)8-6-13/h2-9,11-12H,10H2,1H3,(H,21,22,23)
InChIKeyAOIAZXAIBOFFCK-UHFFFAOYSA-N
XLogP2.86
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone (CID 134539202) is [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)c2cnc(NCc3ccc(F)cc3)nc2)c1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is AOIAZXAIBOFFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-27(25,26)17-4-2-3-14(9-17)18(24)15-11-22-19(23-12-15)21-10-13-5-7-16(20)8-6-13/h2-9,11-12H,10H2,1H3,(H,21,22,23).
What are the key properties of [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone?
[2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 385.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]pyrimidin-5-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 134539202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).