4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine

C14H16FN3OS — CID 133311843

IUPAC4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine
SMILESCSCC(C)Nc1nccc(Oc2ccc(F)cc2)n1
InChIInChI=1S/C14H16FN3OS/c1-10(9-20-2)17-14-16-8-7-13(18-14)19-12-5-3-11(15)4-6-12/h3-8,10H,9H2,1-2H3,(H,16,17,18)
InChIKeyWXIBFOXGHSQJNE-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.57
Rot. Bonds6

About 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine

4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine (PubChem CID 133311843) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine
PubChem CID133311843
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine
SMILESCSCC(C)Nc1nccc(Oc2ccc(F)cc2)n1
InChIInChI=1S/C14H16FN3OS/c1-10(9-20-2)17-14-16-8-7-13(18-14)19-12-5-3-11(15)4-6-12/h3-8,10H,9H2,1-2H3,(H,16,17,18)
InChIKeyWXIBFOXGHSQJNE-UHFFFAOYSA-N
XLogP3.57
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine (CID 133311843) is 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine is CSCC(C)Nc1nccc(Oc2ccc(F)cc2)n1.
What is the InChIKey of 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine?
The InChIKey is WXIBFOXGHSQJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-10(9-20-2)17-14-16-8-7-13(18-14)19-12-5-3-11(15)4-6-12/h3-8,10H,9H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine?
4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine has a molecular weight of 293.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-N-(1-methylsulfanylpropan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 133311843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).