N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

C25H23FN4OS — CID 163246939

IUPACN-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCC(C)c1ccccc1-c1cc(Oc2ccccc2F)nc(NSc2ccc(N)cc2)n1
InChIInChI=1S/C25H23FN4OS/c1-16(2)19-7-3-4-8-20(19)22-15-24(31-23-10-6-5-9-21(23)26)29-25(28-22)30-32-18-13-11-17(27)12-14-18/h3-16H,27H2,1-2H3,(H,28,29,30)
InChIKeyJMEUBEOYAIVLLD-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.90
Rot. Bonds7

About N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine

N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (PubChem CID 163246939) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
PubChem CID163246939
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC NameN-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
SMILESCC(C)c1ccccc1-c1cc(Oc2ccccc2F)nc(NSc2ccc(N)cc2)n1
InChIInChI=1S/C25H23FN4OS/c1-16(2)19-7-3-4-8-20(19)22-15-24(31-23-10-6-5-9-21(23)26)29-25(28-22)30-32-18-13-11-17(27)12-14-18/h3-16H,27H2,1-2H3,(H,28,29,30)
InChIKeyJMEUBEOYAIVLLD-UHFFFAOYSA-N
XLogP6.90
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine (CID 163246939) is N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is CC(C)c1ccccc1-c1cc(Oc2ccccc2F)nc(NSc2ccc(N)cc2)n1.
What is the InChIKey of N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
The InChIKey is JMEUBEOYAIVLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c1-16(2)19-7-3-4-8-20(19)22-15-24(31-23-10-6-5-9-21(23)26)29-25(28-22)30-32-18-13-11-17(27)12-14-18/h3-16H,27H2,1-2H3,(H,28,29,30).
What are the key properties of N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine?
N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 446.55 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 163246939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).