3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid

C31H44FN3O4S — CID 175758897

IUPAC3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid
SMILESCCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H36FN3O.C7H8O3S/c1-5-7-9-11-15-27(16-12-10-8-6-2)23-14-13-21(18-22(23)25)28-20(4)26-19(3)17-24(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h13-14,17-18H,5-12,15-16H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyWPGNZLMHPZSBQG-UHFFFAOYSA-N
MW573.78 g/mol
LogP7.20
Rot. Bonds13

About 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid

3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid (PubChem CID 175758897) has the molecular formula C31H44FN3O4S and a molecular weight of 573.78 g/mol. Its IUPAC name is 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid
PubChem CID175758897
Molecular FormulaC31H44FN3O4S
Molecular Weight573.78 g/mol
Exact Mass573.30
IUPAC Name3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid
SMILESCCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H36FN3O.C7H8O3S/c1-5-7-9-11-15-27(16-12-10-8-6-2)23-14-13-21(18-22(23)25)28-20(4)26-19(3)17-24(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h13-14,17-18H,5-12,15-16H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyWPGNZLMHPZSBQG-UHFFFAOYSA-N
XLogP7.20
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid?
The IUPAC name of 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid (CID 175758897) is 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid is CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid?
The InChIKey is WPGNZLMHPZSBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O.C7H8O3S/c1-5-7-9-11-15-27(16-12-10-8-6-2)23-14-13-21(18-22(23)25)28-20(4)26-19(3)17-24(28)29;1-6-2-4-7(5-3-6)11(8,9)10/h13-14,17-18H,5-12,15-16H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid?
3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid has a molecular weight of 573.78 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175758897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).