3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one

C22H23FN2O2 — CID 135430131

IUPAC3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2O)n(CCc2cccc(F)c2)c(=O)c1C(C)C
InChIInChI=1S/C22H23FN2O2/c1-14(2)20-15(3)24-21(18-9-4-5-10-19(18)26)25(22(20)27)12-11-16-7-6-8-17(23)13-16/h4-10,13-14,26H,11-12H2,1-3H3
InChIKeyKRYJDLCTPNQQMJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.43
Rot. Bonds5

About 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one

3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one (PubChem CID 135430131) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one
PubChem CID135430131
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one
SMILESCc1nc(-c2ccccc2O)n(CCc2cccc(F)c2)c(=O)c1C(C)C
InChIInChI=1S/C22H23FN2O2/c1-14(2)20-15(3)24-21(18-9-4-5-10-19(18)26)25(22(20)27)12-11-16-7-6-8-17(23)13-16/h4-10,13-14,26H,11-12H2,1-3H3
InChIKeyKRYJDLCTPNQQMJ-UHFFFAOYSA-N
XLogP4.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135515453
5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
CID 136334632
6-(2-hydroxyphenyl)-2-phenylpyrimidin-4-ol, Un-nameable (empty structure)
CID 135803995
2-(2-Hydroxy-phenyl)-5,6-dimethyl-3-phenethyl-3H-pyrimidin-4-one
CID 135422953
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-5-propyl-3H-pyrimidin-4-one
CID 135423282
5-Ethyl-2-(2-hydroxy-phenyl)-6-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135454814
5-Cyclopropyl-3-[2-(3-fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135508434
2-(2-Hydroxy-phenyl)-5-methyl-3-phenethyl-6-trifluoromethyl-3H-pyrimidin-4-one
CID 135537654
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
CID 135540474
2-(2-hydroxyphenyl)-3-(2-phenylethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
CID 135964370
3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
CID 135964371
2-(2-Hydroxy-phenyl)-3-phenethyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
CID 135964374

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one (CID 135430131) is 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one is Cc1nc(-c2ccccc2O)n(CCc2cccc(F)c2)c(=O)c1C(C)C.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one?
The InChIKey is KRYJDLCTPNQQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-14(2)20-15(3)24-21(18-9-4-5-10-19(18)26)25(22(20)27)12-11-16-7-6-8-17(23)13-16/h4-10,13-14,26H,11-12H2,1-3H3.
What are the key properties of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one?
3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one has a molecular weight of 366.44 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-6-methyl-5-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 135430131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).