2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one

C17H12ClF2N3O2S — CID 71085473

IUPAC2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one
SMILESCNc1c(S)nc(Oc2ccc(Cl)cc2F)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H12ClF2N3O2S/c1-21-14-15(26)22-17(25-13-7-2-9(18)8-12(13)20)23(16(14)24)11-5-3-10(19)4-6-11/h2-8,21,26H,1H3
InChIKeyLAOJEVZRHIDZTP-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.29
Rot. Bonds4

About 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one

2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one (PubChem CID 71085473) has the molecular formula C17H12ClF2N3O2S and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one
PubChem CID71085473
Molecular FormulaC17H12ClF2N3O2S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC Name2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one
SMILESCNc1c(S)nc(Oc2ccc(Cl)cc2F)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H12ClF2N3O2S/c1-21-14-15(26)22-17(25-13-7-2-9(18)8-12(13)20)23(16(14)24)11-5-3-10(19)4-6-11/h2-8,21,26H,1H3
InChIKeyLAOJEVZRHIDZTP-UHFFFAOYSA-N
XLogP4.29
TPSA56.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one?
The IUPAC name of 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one (CID 71085473) is 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one is CNc1c(S)nc(Oc2ccc(Cl)cc2F)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one?
The InChIKey is LAOJEVZRHIDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O2S/c1-21-14-15(26)22-17(25-13-7-2-9(18)8-12(13)20)23(16(14)24)11-5-3-10(19)4-6-11/h2-8,21,26H,1H3.
What are the key properties of 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one?
2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one has a molecular weight of 395.82 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one is sourced from PubChem (CID 71085473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).