4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine

C19H18FN3O3S — CID 133398012

IUPAC4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)CCc1ccc(Nc2nccc(Oc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H18FN3O3S/c1-27(24,25)13-11-14-2-6-16(7-3-14)22-19-21-12-10-18(23-19)26-17-8-4-15(20)5-9-17/h2-10,12H,11,13H2,1H3,(H,21,22,23)
InChIKeyQCWKMNIOMQEFKN-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.74
Rot. Bonds7

About 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine

4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine (PubChem CID 133398012) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine
PubChem CID133398012
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)CCc1ccc(Nc2nccc(Oc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H18FN3O3S/c1-27(24,25)13-11-14-2-6-16(7-3-14)22-19-21-12-10-18(23-19)26-17-8-4-15(20)5-9-17/h2-10,12H,11,13H2,1H3,(H,21,22,23)
InChIKeyQCWKMNIOMQEFKN-UHFFFAOYSA-N
XLogP3.74
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine (CID 133398012) is 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine is CS(=O)(=O)CCc1ccc(Nc2nccc(Oc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine?
The InChIKey is QCWKMNIOMQEFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-27(24,25)13-11-14-2-6-16(7-3-14)22-19-21-12-10-18(23-19)26-17-8-4-15(20)5-9-17/h2-10,12H,11,13H2,1H3,(H,21,22,23).
What are the key properties of 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine?
4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine has a molecular weight of 387.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 133398012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).