3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

C26H19ClF3N5O6S — CID 136931287

IUPAC3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESCOc1ccc(COc2nc(S(C)(=O)=O)ncc2Cc2nc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C26H19ClF3N5O6S/c1-39-18-5-3-14(4-6-18)13-40-24-16(12-32-25(35-24)42(2,37)38)9-20-33-22(26(28,29)30)21(23(36)34-20)41-19-8-15(11-31)7-17(27)10-19/h3-8,10,12H,9,13H2,1-2H3,(H,33,34,36)
InChIKeyZKRBPFBZPVHIKJ-UHFFFAOYSA-N
MW621.98 g/mol
LogP4.48
Rot. Bonds9

About 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile

3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (PubChem CID 136931287) has the molecular formula C26H19ClF3N5O6S and a molecular weight of 621.98 g/mol. Its IUPAC name is 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
PubChem CID136931287
Molecular FormulaC26H19ClF3N5O6S
Molecular Weight621.98 g/mol
Exact Mass621.07
IUPAC Name3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
SMILESCOc1ccc(COc2nc(S(C)(=O)=O)ncc2Cc2nc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C26H19ClF3N5O6S/c1-39-18-5-3-14(4-6-18)13-40-24-16(12-32-25(35-24)42(2,37)38)9-20-33-22(26(28,29)30)21(23(36)34-20)41-19-8-15(11-31)7-17(27)10-19/h3-8,10,12H,9,13H2,1-2H3,(H,33,34,36)
InChIKeyZKRBPFBZPVHIKJ-UHFFFAOYSA-N
XLogP4.48
TPSA157.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.98
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile (CID 136931287) is 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is COc1ccc(COc2nc(S(C)(=O)=O)ncc2Cc2nc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
The InChIKey is ZKRBPFBZPVHIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O6S/c1-39-18-5-3-14(4-6-18)13-40-24-16(12-32-25(35-24)42(2,37)38)9-20-33-22(26(28,29)30)21(23(36)34-20)41-19-8-15(11-31)7-17(27)10-19/h3-8,10,12H,9,13H2,1-2H3,(H,33,34,36).
What are the key properties of 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile?
3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile has a molecular weight of 621.98 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-[[4-[(4-methoxyphenyl)methoxy]-2-methylsulfonylpyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile is sourced from PubChem (CID 136931287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).