6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one

C26H31FN2O2 — CID 11502715

IUPAC6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
SMILESCCCCCCCn1c(C)nc(-c2cccc(F)c2O)c(CCc2ccccc2)c1=O
InChIInChI=1S/C26H31FN2O2/c1-3-4-5-6-10-18-29-19(2)28-24(21-14-11-15-23(27)25(21)30)22(26(29)31)17-16-20-12-8-7-9-13-20/h7-9,11-15,30H,3-6,10,16-18H2,1-2H3
InChIKeyBBWWJSRUUXYBBI-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.82
Rot. Bonds10

About 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one

6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one (PubChem CID 11502715) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
PubChem CID11502715
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
SMILESCCCCCCCn1c(C)nc(-c2cccc(F)c2O)c(CCc2ccccc2)c1=O
InChIInChI=1S/C26H31FN2O2/c1-3-4-5-6-10-18-29-19(2)28-24(21-14-11-15-23(27)25(21)30)22(26(29)31)17-16-20-12-8-7-9-13-20/h7-9,11-15,30H,3-6,10,16-18H2,1-2H3
InChIKeyBBWWJSRUUXYBBI-UHFFFAOYSA-N
XLogP5.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one (CID 11502715) is 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one is CCCCCCCn1c(C)nc(-c2cccc(F)c2O)c(CCc2ccccc2)c1=O.
What is the InChIKey of 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is BBWWJSRUUXYBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-3-4-5-6-10-18-29-19(2)28-24(21-14-11-15-23(27)25(21)30)22(26(29)31)17-16-20-12-8-7-9-13-20/h7-9,11-15,30H,3-6,10,16-18H2,1-2H3.
What are the key properties of 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one?
6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 422.54 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 11502715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).