3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile

C23H17F3N4O4 — CID 118064614

IUPAC3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCc1c(Cn2c(=O)c(C#N)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O4/c1-14-15(3-2-4-19(14)23(24,25)26)12-30-20(31)16(11-27)13-29(21(30)32)18-7-5-17(6-8-18)28-9-10-34-22(28)33/h2-8,13H,9-10,12H2,1H3
InChIKeySUXLEHOBAFANPN-UHFFFAOYSA-N
MW470.41 g/mol
LogP3.20
Rot. Bonds4

About 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 118064614) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID118064614
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCc1c(Cn2c(=O)c(C#N)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O4/c1-14-15(3-2-4-19(14)23(24,25)26)12-30-20(31)16(11-27)13-29(21(30)32)18-7-5-17(6-8-18)28-9-10-34-22(28)33/h2-8,13H,9-10,12H2,1H3
InChIKeySUXLEHOBAFANPN-UHFFFAOYSA-N
XLogP3.20
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile (CID 118064614) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile is Cc1c(Cn2c(=O)c(C#N)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is SUXLEHOBAFANPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-14-15(3-2-4-19(14)23(24,25)26)12-30-20(31)16(11-27)13-29(21(30)32)18-7-5-17(6-8-18)28-9-10-34-22(28)33/h2-8,13H,9-10,12H2,1H3.
What are the key properties of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile?
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 470.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118064614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).