[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate

C19H15ClF2N2O3S — CID 155204141

IUPAC[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)Oc2nc(C)n(-c3ccc(F)c(F)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H15ClF2N2O3S/c1-10-4-6-13(7-5-10)28(26)27-18-11(2)19(25)24(12(3)23-18)15-9-8-14(21)17(22)16(15)20/h4-9H,1-3H3
InChIKeyZSAZLCFXMOETDR-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.19
Rot. Bonds4

About [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate

[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate (PubChem CID 155204141) has the molecular formula C19H15ClF2N2O3S and a molecular weight of 424.86 g/mol. Its IUPAC name is [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate
PubChem CID155204141
Molecular FormulaC19H15ClF2N2O3S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)Oc2nc(C)n(-c3ccc(F)c(F)c3Cl)c(=O)c2C)cc1
InChIInChI=1S/C19H15ClF2N2O3S/c1-10-4-6-13(7-5-10)28(26)27-18-11(2)19(25)24(12(3)23-18)15-9-8-14(21)17(22)16(15)20/h4-9H,1-3H3
InChIKeyZSAZLCFXMOETDR-UHFFFAOYSA-N
XLogP4.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate?
The IUPAC name of [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate (CID 155204141) is [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate.
What is the SMILES notation for [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate?
The canonical SMILES for [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)Oc2nc(C)n(-c3ccc(F)c(F)c3Cl)c(=O)c2C)cc1.
What is the InChIKey of [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate?
The InChIKey is ZSAZLCFXMOETDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O3S/c1-10-4-6-13(7-5-10)28(26)27-18-11(2)19(25)24(12(3)23-18)15-9-8-14(21)17(22)16(15)20/h4-9H,1-3H3.
What are the key properties of [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate?
[1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate has a molecular weight of 424.86 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-3,4-difluorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl] 4-methylbenzenesulfinate is sourced from PubChem (CID 155204141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).