2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one

C30H26FN3O2S — CID 68935355

IUPAC2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(-c2c(C)nc(-c3cccc(F)c3OCc3ccccc3)n(CCc3ccccc3)c2=O)s1
InChIInChI=1S/C30H26FN3O2S/c1-20-27(26-18-32-21(2)37-26)30(35)34(17-16-22-10-5-3-6-11-22)29(33-20)24-14-9-15-25(31)28(24)36-19-23-12-7-4-8-13-23/h3-15,18H,16-17,19H2,1-2H3
InChIKeyAKMNVXGAKXGDBW-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.61
Rot. Bonds8

About 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one

2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 68935355) has the molecular formula C30H26FN3O2S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID68935355
Molecular FormulaC30H26FN3O2S
Molecular Weight511.62 g/mol
Exact Mass511.17
IUPAC Name2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1ncc(-c2c(C)nc(-c3cccc(F)c3OCc3ccccc3)n(CCc3ccccc3)c2=O)s1
InChIInChI=1S/C30H26FN3O2S/c1-20-27(26-18-32-21(2)37-26)30(35)34(17-16-22-10-5-3-6-11-22)29(33-20)24-14-9-15-25(31)28(24)36-19-23-12-7-4-8-13-23/h3-15,18H,16-17,19H2,1-2H3
InChIKeyAKMNVXGAKXGDBW-UHFFFAOYSA-N
XLogP6.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one (CID 68935355) is 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one is Cc1ncc(-c2c(C)nc(-c3cccc(F)c3OCc3ccccc3)n(CCc3ccccc3)c2=O)s1.
What is the InChIKey of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is AKMNVXGAKXGDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O2S/c1-20-27(26-18-32-21(2)37-26)30(35)34(17-16-22-10-5-3-6-11-22)29(33-20)24-14-9-15-25(31)28(24)36-19-23-12-7-4-8-13-23/h3-15,18H,16-17,19H2,1-2H3.
What are the key properties of 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 511.62 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-5-(2-methyl-1,3-thiazol-5-yl)-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 68935355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).