2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one

C28H24FN3O2S2 — CID 135873149

IUPAC2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cc(-c3c(C)nc(-c4cccc(F)c4O)n(CCc4ccccc4)c3=O)sc2C)cs1
InChIInChI=1S/C28H24FN3O2S2/c1-16-25(24-14-21(17(2)36-24)23-15-35-18(3)31-23)28(34)32(13-12-19-8-5-4-6-9-19)27(30-16)20-10-7-11-22(29)26(20)33/h4-11,14-15,33H,12-13H2,1-3H3
InChIKeyBBRQXDPKRIRUJM-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.77
Rot. Bonds6

About 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135873149) has the molecular formula C28H24FN3O2S2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID135873149
Molecular FormulaC28H24FN3O2S2
Molecular Weight517.65 g/mol
Exact Mass517.13
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cc(-c3c(C)nc(-c4cccc(F)c4O)n(CCc4ccccc4)c3=O)sc2C)cs1
InChIInChI=1S/C28H24FN3O2S2/c1-16-25(24-14-21(17(2)36-24)23-15-35-18(3)31-23)28(34)32(13-12-19-8-5-4-6-9-19)27(30-16)20-10-7-11-22(29)26(20)33/h4-11,14-15,33H,12-13H2,1-3H3
InChIKeyBBRQXDPKRIRUJM-UHFFFAOYSA-N
XLogP6.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (CID 135873149) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cc(-c3c(C)nc(-c4cccc(F)c4O)n(CCc4ccccc4)c3=O)sc2C)cs1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is BBRQXDPKRIRUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O2S2/c1-16-25(24-14-21(17(2)36-24)23-15-35-18(3)31-23)28(34)32(13-12-19-8-5-4-6-9-19)27(30-16)20-10-7-11-22(29)26(20)33/h4-11,14-15,33H,12-13H2,1-3H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 517.65 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-methyl-4-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135873149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).