3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene

C32H46FN3O — CID 158452128

IUPAC3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene
SMILESCCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.Cc1ccc(C)cc1
InChIInChI=1S/C24H36FN3O.C8H10/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;1-7-3-5-8(2)6-4-7/h13-14,17-18H,5-12,15-16H2,1-4H3;3-6H,1-2H3
InChIKeyHECWMPPVPIWPDG-UHFFFAOYSA-N
MW507.74 g/mol
LogP8.26
Rot. Bonds12

About 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene

3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene (PubChem CID 158452128) has the molecular formula C32H46FN3O and a molecular weight of 507.74 g/mol. Its IUPAC name is 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene.

Molecular Properties

Compound Name3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene
PubChem CID158452128
Molecular FormulaC32H46FN3O
Molecular Weight507.74 g/mol
Exact Mass507.36
IUPAC Name3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene
SMILESCCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.Cc1ccc(C)cc1
InChIInChI=1S/C24H36FN3O.C8H10/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;1-7-3-5-8(2)6-4-7/h13-14,17-18H,5-12,15-16H2,1-4H3;3-6H,1-2H3
InChIKeyHECWMPPVPIWPDG-UHFFFAOYSA-N
XLogP8.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;1,4-xylene?
The IUPAC name of 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene (CID 158452128) is 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene.
What is the SMILES notation for 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene?
The canonical SMILES for 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene is CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.Cc1ccc(C)cc1.
What is the InChIKey of 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene?
The InChIKey is HECWMPPVPIWPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O.C8H10/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;1-7-3-5-8(2)6-4-7/h13-14,17-18H,5-12,15-16H2,1-4H3;3-6H,1-2H3.
What are the key properties of 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene?
3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene has a molecular weight of 507.74 g/mol, XLogP of 8.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;1,4-xylene is sourced from PubChem (CID 158452128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).