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

C27H22FN3O2S2 — CID 135873150

IUPAC2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4O)n(CCc4ccccc4)c3=O)s2)s1
InChIInChI=1S/C27H22FN3O2S2/c1-16-24(22-12-11-21(35-22)23-15-29-17(2)34-23)27(33)31(14-13-18-7-4-3-5-8-18)26(30-16)19-9-6-10-20(28)25(19)32/h3-12,15,32H,13-14H2,1-2H3
InChIKeyYCBNVTRBLXPZEG-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.47
Rot. Bonds6

About 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

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 (PubChem CID 135873150) has the molecular formula C27H22FN3O2S2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID135873150
Molecular FormulaC27H22FN3O2S2
Molecular Weight503.62 g/mol
Exact Mass503.11
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4O)n(CCc4ccccc4)c3=O)s2)s1
InChIInChI=1S/C27H22FN3O2S2/c1-16-24(22-12-11-21(35-22)23-15-29-17(2)34-23)27(33)31(14-13-18-7-4-3-5-8-18)26(30-16)19-9-6-10-20(28)25(19)32/h3-12,15,32H,13-14H2,1-2H3
InChIKeyYCBNVTRBLXPZEG-UHFFFAOYSA-N
XLogP6.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.47
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-(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-[5-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one (CID 135873150) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4O)n(CCc4ccccc4)c3=O)s2)s1.
What is the InChIKey of 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?
The InChIKey is YCBNVTRBLXPZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2S2/c1-16-24(22-12-11-21(35-22)23-15-29-17(2)34-23)27(33)31(14-13-18-7-4-3-5-8-18)26(30-16)19-9-6-10-20(28)25(19)32/h3-12,15,32H,13-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 503.62 g/mol, XLogP of 6.47, 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-(2-methyl-1,3-thiazol-5-yl)thiophen-2-yl]-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135873150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).