[1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C27H29ClFN3O4S — CID 171454686

IUPAC[1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(=O)n1-c1ccc(C#N)c(F)c1Cl
InChIInChI=1S/C27H29ClFN3O4S/c1-14(2)19-10-20(15(3)4)27(21(11-19)16(5)6)37(34,35)36-23-12-24(33)32(17(7)31-23)22-9-8-18(13-30)26(29)25(22)28/h8-12,14-16H,1-7H3
InChIKeyYRWHVFSPNARWJB-UHFFFAOYSA-N
MW546.06 g/mol
LogP6.34
Rot. Bonds7

About [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 171454686) has the molecular formula C27H29ClFN3O4S and a molecular weight of 546.06 g/mol. Its IUPAC name is [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID171454686
Molecular FormulaC27H29ClFN3O4S
Molecular Weight546.06 g/mol
Exact Mass545.16
IUPAC Name[1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(=O)n1-c1ccc(C#N)c(F)c1Cl
InChIInChI=1S/C27H29ClFN3O4S/c1-14(2)19-10-20(15(3)4)27(21(11-19)16(5)6)37(34,35)36-23-12-24(33)32(17(7)31-23)22-9-8-18(13-30)26(29)25(22)28/h8-12,14-16H,1-7H3
InChIKeyYRWHVFSPNARWJB-UHFFFAOYSA-N
XLogP6.34
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 171454686) is [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is Cc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(=O)n1-c1ccc(C#N)c(F)c1Cl.
What is the InChIKey of [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is YRWHVFSPNARWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4S/c1-14(2)19-10-20(15(3)4)27(21(11-19)16(5)6)37(34,35)36-23-12-24(33)32(17(7)31-23)22-9-8-18(13-30)26(29)25(22)28/h8-12,14-16H,1-7H3.
What are the key properties of [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 546.06 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-cyano-3-fluorophenyl)-2-methyl-6-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 171454686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).