5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione

C28H26F2N2O4S — CID 142989735

IUPAC5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)=O)c(=O)n(CCc3ccccc3)c2=O)c1F
InChIInChI=1S/C28H26F2N2O4S/c1-18-25(20-11-7-13-23(36-2)26(20)30)27(33)31(16-15-19-9-5-4-6-10-19)28(34)32(18)17-21-22(29)12-8-14-24(21)37(3)35/h4-14H,15-17H2,1-3H3
InChIKeyOQGLUFYZQSCBHS-UHFFFAOYSA-N
MW524.59 g/mol
LogP4.30
Rot. Bonds8

About 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione

5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 142989735) has the molecular formula C28H26F2N2O4S and a molecular weight of 524.59 g/mol. Its IUPAC name is 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID142989735
Molecular FormulaC28H26F2N2O4S
Molecular Weight524.59 g/mol
Exact Mass524.16
IUPAC Name5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)=O)c(=O)n(CCc3ccccc3)c2=O)c1F
InChIInChI=1S/C28H26F2N2O4S/c1-18-25(20-11-7-13-23(36-2)26(20)30)27(33)31(16-15-19-9-5-4-6-10-19)28(34)32(18)17-21-22(29)12-8-14-24(21)37(3)35/h4-14H,15-17H2,1-3H3
InChIKeyOQGLUFYZQSCBHS-UHFFFAOYSA-N
XLogP4.30
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione (CID 142989735) is 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione is COc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)=O)c(=O)n(CCc3ccccc3)c2=O)c1F.
What is the InChIKey of 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is OQGLUFYZQSCBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4S/c1-18-25(20-11-7-13-23(36-2)26(20)30)27(33)31(16-15-19-9-5-4-6-10-19)28(34)32(18)17-21-22(29)12-8-14-24(21)37(3)35/h4-14H,15-17H2,1-3H3.
What are the key properties of 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione?
5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 524.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 142989735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).