5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one

C26H21F2N3O3 — CID 143475051

IUPAC5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one
SMILESCCc1c(-c2cccc(N=O)c2)nc(-c2cccc(F)c2O)n(CCc2cccc(F)c2)c1=O
InChIInChI=1S/C26H21F2N3O3/c1-2-20-23(17-7-4-9-19(15-17)30-34)29-25(21-10-5-11-22(28)24(21)32)31(26(20)33)13-12-16-6-3-8-18(27)14-16/h3-11,14-15,32H,2,12-13H2,1H3
InChIKeyLRVZNHFVECHGAQ-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.76
Rot. Bonds7

About 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one

5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one (PubChem CID 143475051) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one
PubChem CID143475051
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one
SMILESCCc1c(-c2cccc(N=O)c2)nc(-c2cccc(F)c2O)n(CCc2cccc(F)c2)c1=O
InChIInChI=1S/C26H21F2N3O3/c1-2-20-23(17-7-4-9-19(15-17)30-34)29-25(21-10-5-11-22(28)24(21)32)31(26(20)33)13-12-16-6-3-8-18(27)14-16/h3-11,14-15,32H,2,12-13H2,1H3
InChIKeyLRVZNHFVECHGAQ-UHFFFAOYSA-N
XLogP5.76
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one?
The IUPAC name of 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one (CID 143475051) is 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one?
The canonical SMILES for 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one is CCc1c(-c2cccc(N=O)c2)nc(-c2cccc(F)c2O)n(CCc2cccc(F)c2)c1=O.
What is the InChIKey of 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one?
The InChIKey is LRVZNHFVECHGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c1-2-20-23(17-7-4-9-19(15-17)30-34)29-25(21-10-5-11-22(28)24(21)32)31(26(20)33)13-12-16-6-3-8-18(27)14-16/h3-11,14-15,32H,2,12-13H2,1H3.
What are the key properties of 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one?
5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one has a molecular weight of 461.47 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-fluoro-2-hydroxyphenyl)-3-[2-(3-fluorophenyl)ethyl]-6-(3-nitrosophenyl)pyrimidin-4-one is sourced from PubChem (CID 143475051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).