6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine

C23H24ClFN4OS — CID 163290539

IUPAC6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(N(CCc2ccc(F)cc2)c2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C23H24ClFN4OS/c1-31-23-26-21(24)16-22(27-23)29(11-10-17-2-4-18(25)5-3-17)20-8-6-19(7-9-20)28-12-14-30-15-13-28/h2-9,16H,10-15H2,1H3
InChIKeyADSUYOCVWSASAI-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.21
Rot. Bonds7

About 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine

6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine (PubChem CID 163290539) has the molecular formula C23H24ClFN4OS and a molecular weight of 458.99 g/mol. Its IUPAC name is 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
PubChem CID163290539
Molecular FormulaC23H24ClFN4OS
Molecular Weight458.99 g/mol
Exact Mass458.13
IUPAC Name6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(N(CCc2ccc(F)cc2)c2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C23H24ClFN4OS/c1-31-23-26-21(24)16-22(27-23)29(11-10-17-2-4-18(25)5-3-17)20-8-6-19(7-9-20)28-12-14-30-15-13-28/h2-9,16H,10-15H2,1H3
InChIKeyADSUYOCVWSASAI-UHFFFAOYSA-N
XLogP5.21
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine (CID 163290539) is 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine is CSc1nc(Cl)cc(N(CCc2ccc(F)cc2)c2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine?
The InChIKey is ADSUYOCVWSASAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4OS/c1-31-23-26-21(24)16-22(27-23)29(11-10-17-2-4-18(25)5-3-17)20-8-6-19(7-9-20)28-12-14-30-15-13-28/h2-9,16H,10-15H2,1H3.
What are the key properties of 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine?
6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine has a molecular weight of 458.99 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methylsulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 163290539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).