[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate

C22H16F3N5O5 — CID 118064912

IUPAC[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate
SMILESCc1c(Cn2c(=O)c(OC(=O)O)cn(-c3ccc(-n4ccnn4)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H16F3N5O5/c1-13-14(3-2-4-17(13)22(23,24)25)11-29-19(31)18(35-21(33)34)12-28(20(29)32)15-5-7-16(8-6-15)30-10-9-26-27-30/h2-10,12H,11H2,1H3,(H,33,34)
InChIKeyDBYIBECYMSRBAY-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.01
Rot. Bonds5

About [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate

[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate (PubChem CID 118064912) has the molecular formula C22H16F3N5O5 and a molecular weight of 487.39 g/mol. Its IUPAC name is [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate
PubChem CID118064912
Molecular FormulaC22H16F3N5O5
Molecular Weight487.39 g/mol
Exact Mass487.11
IUPAC Name[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate
SMILESCc1c(Cn2c(=O)c(OC(=O)O)cn(-c3ccc(-n4ccnn4)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H16F3N5O5/c1-13-14(3-2-4-17(13)22(23,24)25)11-29-19(31)18(35-21(33)34)12-28(20(29)32)15-5-7-16(8-6-15)30-10-9-26-27-30/h2-10,12H,11H2,1H3,(H,33,34)
InChIKeyDBYIBECYMSRBAY-UHFFFAOYSA-N
XLogP3.01
TPSA121.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118064705
[1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118065291
[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90020153
[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90021361
[1-(2-carbamoyl-1-methylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90023226
[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90033887
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065084
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069823
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 90021359
ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118069881
ethyl 1-(2-hydroxy-1-methyl-2,3-dihydrobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 123872939
ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
CID 118064848

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate (CID 118064912) is [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate is Cc1c(Cn2c(=O)c(OC(=O)O)cn(-c3ccc(-n4ccnn4)cc3)c2=O)cccc1C(F)(F)F.
What is the InChIKey of [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is DBYIBECYMSRBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O5/c1-13-14(3-2-4-17(13)22(23,24)25)11-29-19(31)18(35-21(33)34)12-28(20(29)32)15-5-7-16(8-6-15)30-10-9-26-27-30/h2-10,12H,11H2,1H3,(H,33,34).
What are the key properties of [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 487.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 118064912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).