2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C29H24FN3O2S — CID 143971454

IUPAC2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccc(CO)nc2)s1
InChIInChI=1S/C29H24FN3O2S/c1-19-27(26-13-12-25(36-26)22-10-11-24(18-34)31-17-22)29(35)33(15-14-20-6-3-2-4-7-20)28(32-19)21-8-5-9-23(30)16-21/h2-13,16-17,34H,14-15,18H2,1H3
InChIKeyHVEGVSYPHKSZBW-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.88
Rot. Bonds7

About 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 143971454) has the molecular formula C29H24FN3O2S and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID143971454
Molecular FormulaC29H24FN3O2S
Molecular Weight497.60 g/mol
Exact Mass497.16
IUPAC Name2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccc(CO)nc2)s1
InChIInChI=1S/C29H24FN3O2S/c1-19-27(26-13-12-25(36-26)22-10-11-24(18-34)31-17-22)29(35)33(15-14-20-6-3-2-4-7-20)28(32-19)21-8-5-9-23(30)16-21/h2-13,16-17,34H,14-15,18H2,1H3
InChIKeyHVEGVSYPHKSZBW-UHFFFAOYSA-N
XLogP5.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
CID 135930354
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-[5-[6-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]pyrimidin-4-one
CID 90844412
2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 143475083
2-(4-fluorophenyl)-5,6-dimethyl-3-(2-phenylethyl)pyrimidin-4-one
CID 46849277
3-[(3-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methyl-2-phenylpyrimidin-4-one
CID 53191837
5-(3-ethoxyphenyl)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 135712746
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
CID 91061536
5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 135712739
[5-(4-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol
CID 68881843
2-[2-(3-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 51369066
5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide
CID 90789558
(E)-3-[3-[4,5-dimethyl-1-(2-phenylethyl)imidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 11360420

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 143971454) is 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccc(CO)nc2)s1.
What is the InChIKey of 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is HVEGVSYPHKSZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O2S/c1-19-27(26-13-12-25(36-26)22-10-11-24(18-34)31-17-22)29(35)33(15-14-20-6-3-2-4-7-20)28(32-19)21-8-5-9-23(30)16-21/h2-13,16-17,34H,14-15,18H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 497.60 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-[5-[6-(hydroxymethyl)-3-pyridinyl]thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 143971454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).