[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium

C18H20ClFN3OS+ — CID 143741808

IUPAC[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium
SMILESFc1ccc([SH+]C2(c3cc(N4CCOCC4)nc(Cl)n3)CCC2)cc1
InChIInChI=1S/C18H19ClFN3OS/c19-17-21-15(12-16(22-17)23-8-10-24-11-9-23)18(6-1-7-18)25-14-4-2-13(20)3-5-14/h2-5,12H,1,6-11H2/p+1
InChIKeyZODVFXVFSWPASQ-UHFFFAOYSA-O
MW380.90 g/mol
LogP3.36
Rot. Bonds4

About [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium

[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium (PubChem CID 143741808) has the molecular formula C18H20ClFN3OS+ and a molecular weight of 380.90 g/mol. Its IUPAC name is [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium
PubChem CID143741808
Molecular FormulaC18H20ClFN3OS+
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium
SMILESFc1ccc([SH+]C2(c3cc(N4CCOCC4)nc(Cl)n3)CCC2)cc1
InChIInChI=1S/C18H19ClFN3OS/c19-17-21-15(12-16(22-17)23-8-10-24-11-9-23)18(6-1-7-18)25-14-4-2-13(20)3-5-14/h2-5,12H,1,6-11H2/p+1
InChIKeyZODVFXVFSWPASQ-UHFFFAOYSA-O
XLogP3.36
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate
CID 175267852
4-[2-chloro-6-[1-(3,4-difluorophenyl)sulfanylcyclopropyl]pyrimidin-4-yl]morpholine
CID 143742020
4-[2-chloro-6-(1-ethylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine
CID 143741738
4-[2-chloro-6-(4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
CID 174644321
[[1-[2-chloro-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid
CID 154961474
4-[2-chloro-6-(1-pyridin-2-ylsulfinylcyclopentyl)pyrimidin-4-yl]morpholine
CID 163915630
4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine
CID 143741506
2-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]sulfanylacetamide
CID 143741668
4-(2-chloropyrimidin-4-yl)-1,4-oxazepane
CID 62968346
4-[2-chloro-6-[(3,5-difluorophenyl)sulfanylmethyl]pyrimidin-4-yl]morpholine
CID 143741533
1-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]-1-prop-2-enylsulfonylethanol
CID 174618883
4-(2-chloropyrimidin-4-yl)morpholine;ethane;tungsten
CID 161195387

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium?
The IUPAC name of [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium (CID 143741808) is [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium.
What is the SMILES notation for [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium?
The canonical SMILES for [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium is Fc1ccc([SH+]C2(c3cc(N4CCOCC4)nc(Cl)n3)CCC2)cc1.
What is the InChIKey of [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium?
The InChIKey is ZODVFXVFSWPASQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClFN3OS/c19-17-21-15(12-16(22-17)23-8-10-24-11-9-23)18(6-1-7-18)25-14-4-2-13(20)3-5-14/h2-5,12H,1,6-11H2/p+1.
What are the key properties of [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium?
[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium has a molecular weight of 380.90 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium is sourced from PubChem (CID 143741808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).