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

C23H18F3N5O6 — CID 118064705

IUPAC[1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCc1c(Cn2c(=O)c(OC(=O)O)cn(-c3ccc(-n4cc(CO)nn4)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H18F3N5O6/c1-13-14(3-2-4-18(13)23(24,25)26)9-30-20(33)19(37-22(35)36)11-29(21(30)34)16-5-7-17(8-6-16)31-10-15(12-32)27-28-31/h2-8,10-11,32H,9,12H2,1H3,(H,35,36)
InChIKeyVBBGVLNXMCIXDQ-UHFFFAOYSA-N
MW517.42 g/mol
LogP2.50
Rot. Bonds6

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

[1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (PubChem CID 118064705) has the molecular formula C23H18F3N5O6 and a molecular weight of 517.42 g/mol. Its IUPAC name is [1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
PubChem CID118064705
Molecular FormulaC23H18F3N5O6
Molecular Weight517.42 g/mol
Exact Mass517.12
IUPAC Name[1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCc1c(Cn2c(=O)c(OC(=O)O)cn(-c3ccc(-n4cc(CO)nn4)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H18F3N5O6/c1-13-14(3-2-4-18(13)23(24,25)26)9-30-20(33)19(37-22(35)36)11-29(21(30)34)16-5-7-17(8-6-16)31-10-15(12-32)27-28-31/h2-8,10-11,32H,9,12H2,1H3,(H,35,36)
InChIKeyVBBGVLNXMCIXDQ-UHFFFAOYSA-N
XLogP2.50
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate
CID 118064912
[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-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118065291
[1-(2-carbamoyl-1-methylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90023226
[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-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118065557
[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 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
CID 118064848
[1-[4-[[2-methyl-6-(trifluoromethyl)phenyl]methoxy]phenyl]triazol-4-yl]methanol
CID 170608612

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (CID 118064705) is [1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is Cc1c(Cn2c(=O)c(OC(=O)O)cn(-c3ccc(-n4cc(CO)nn4)cc3)c2=O)cccc1C(F)(F)F.
What is the InChIKey of [1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The InChIKey is VBBGVLNXMCIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O6/c1-13-14(3-2-4-18(13)23(24,25)26)9-30-20(33)19(37-22(35)36)11-29(21(30)34)16-5-7-17(8-6-16)31-10-15(12-32)27-28-31/h2-8,10-11,32H,9,12H2,1H3,(H,35,36).
What are the key properties of [1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
[1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate has a molecular weight of 517.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 118064705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).