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

C24H21FN2O3S — CID 164623498

IUPAC2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(CO)s1
InChIInChI=1S/C24H21FN2O3S/c1-15-21(20-11-10-17(14-28)31-20)24(30)27(13-12-16-6-3-2-4-7-16)23(26-15)18-8-5-9-19(25)22(18)29/h2-11,28-29H,12-14H2,1H3
InChIKeyIKHPDBNPSSKDDD-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.53
Rot. Bonds6

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

2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 164623498) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID164623498
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(CO)s1
InChIInChI=1S/C24H21FN2O3S/c1-15-21(20-11-10-17(14-28)31-20)24(30)27(13-12-16-6-3-2-4-7-16)23(26-15)18-8-5-9-19(25)22(18)29/h2-11,28-29H,12-14H2,1H3
InChIKeyIKHPDBNPSSKDDD-UHFFFAOYSA-N
XLogP4.53
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 164623498) is 2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(CO)s1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is IKHPDBNPSSKDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-15-21(20-11-10-17(14-28)31-20)24(30)27(13-12-16-6-3-2-4-7-16)23(26-15)18-8-5-9-19(25)22(18)29/h2-11,28-29H,12-14H2,1H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 436.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-5-[5-(hydroxymethyl)thiophen-2-yl]-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 164623498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).