4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline

C23H22ClFN4OS — CID 143741649

IUPAC4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4ccc(F)c(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H22ClFN4OS/c24-18-13-17(5-6-19(18)25)31-23(7-8-23)20-14-21(29-9-11-30-12-10-29)28-22(27-20)15-1-3-16(26)4-2-15/h1-6,13-14H,7-12,26H2
InChIKeyOJHFDQGVGNSAHN-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.14
Rot. Bonds5

About 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline

4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline (PubChem CID 143741649) has the molecular formula C23H22ClFN4OS and a molecular weight of 456.97 g/mol. Its IUPAC name is 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
PubChem CID143741649
Molecular FormulaC23H22ClFN4OS
Molecular Weight456.97 g/mol
Exact Mass456.12
IUPAC Name4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4ccc(F)c(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H22ClFN4OS/c24-18-13-17(5-6-19(18)25)31-23(7-8-23)20-14-21(29-9-11-30-12-10-29)28-22(27-20)15-1-3-16(26)4-2-15/h1-6,13-14H,7-12,26H2
InChIKeyOJHFDQGVGNSAHN-UHFFFAOYSA-N
XLogP5.14
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline (CID 143741649) is 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline is Nc1ccc(-c2nc(N3CCOCC3)cc(C3(Sc4ccc(F)c(Cl)c4)CC3)n2)cc1.
What is the InChIKey of 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline?
The InChIKey is OJHFDQGVGNSAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4OS/c24-18-13-17(5-6-19(18)25)31-23(7-8-23)20-14-21(29-9-11-30-12-10-29)28-22(27-20)15-1-3-16(26)4-2-15/h1-6,13-14H,7-12,26H2.
What are the key properties of 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline?
4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline has a molecular weight of 456.97 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline is sourced from PubChem (CID 143741649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).