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

C28H24FN3O2S2 — CID 135873155

IUPAC2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(-c2sc(-c3c(C)nc(-c4cccc(F)c4O)n(CCc4ccccc4)c3=O)cc2C)s1
InChIInChI=1S/C28H24FN3O2S2/c1-16-14-22(36-26(16)23-15-30-18(3)35-23)24-17(2)31-27(20-10-7-11-21(29)25(20)33)32(28(24)34)13-12-19-8-5-4-6-9-19/h4-11,14-15,33H,12-13H2,1-3H3
InChIKeyYCVNTIFUZKBNPC-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.77
Rot. Bonds6

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

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135873155) 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-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID135873155
Molecular FormulaC28H24FN3O2S2
Molecular Weight517.65 g/mol
Exact Mass517.13
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(-c2sc(-c3c(C)nc(-c4cccc(F)c4O)n(CCc4ccccc4)c3=O)cc2C)s1
InChIInChI=1S/C28H24FN3O2S2/c1-16-14-22(36-26(16)23-15-30-18(3)35-23)24-17(2)31-27(20-10-7-11-21(29)25(20)33)32(28(24)34)13-12-19-8-5-4-6-9-19/h4-11,14-15,33H,12-13H2,1-3H3
InChIKeyYCVNTIFUZKBNPC-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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Related Compounds

CaSR antagonist-1
CID 135930343
2-(3-Fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one
CID 135956388
2-(3-Fluoro-2-hydroxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)-4(3H)-pyrimidinone
CID 136054358
5-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 68634781
2-(3-Fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
CID 68634893
2-(3-Fluoro-2-phenylmethoxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
CID 68635185
2-{3-Fluoro-2-[(phenylmethyl)oxy]phenyl}-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)-4(3H)-pyrimidinone
CID 68935355
Ethyl 2-[5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]thiophen-2-yl]-1,3-thiazole-5-carboxylate
CID 90790229
6-(3-Fluoro-2-hydroxyphenyl)-4,5-dimethyl-3-[5-methyl-4-(3-methyl-2-pyridinyl)thiophen-2-yl]-1-(2-phenylethyl)pyridin-2-one
CID 91459962
2-(3-Fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
CID 135873148
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
2-(3-Fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
CID 135873150

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (CID 135873155) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is Cc1ncc(-c2sc(-c3c(C)nc(-c4cccc(F)c4O)n(CCc4ccccc4)c3=O)cc2C)s1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is YCVNTIFUZKBNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O2S2/c1-16-14-22(36-26(16)23-15-30-18(3)35-23)24-17(2)31-27(20-10-7-11-21(29)25(20)33)32(28(24)34)13-12-19-8-5-4-6-9-19/h4-11,14-15,33H,12-13H2,1-3H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[4-methyl-5-(2-methyl-1,3-thiazol-5-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-[4-methyl-5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135873155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).