[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

C22H16F3N3O7 — CID 90021361

IUPAC[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCc1c(Cn2c(=O)c(OC(=O)O)cn(-c3ccc4c(c3)oc(=O)n4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O7/c1-11-12(4-3-5-14(11)22(23,24)25)9-28-18(29)17(35-21(32)33)10-27(19(28)30)13-6-7-15-16(8-13)34-20(31)26(15)2/h3-8,10H,9H2,1-2H3,(H,32,33)
InChIKeyWSWINRMQVLFOBG-UHFFFAOYSA-N
MW491.38 g/mol
LogP2.88
Rot. Bonds4

About [1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (PubChem CID 90021361) has the molecular formula C22H16F3N3O7 and a molecular weight of 491.38 g/mol. Its IUPAC name is [1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
PubChem CID90021361
Molecular FormulaC22H16F3N3O7
Molecular Weight491.38 g/mol
Exact Mass491.09
IUPAC Name[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCc1c(Cn2c(=O)c(OC(=O)O)cn(-c3ccc4c(c3)oc(=O)n4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O7/c1-11-12(4-3-5-14(11)22(23,24)25)9-28-18(29)17(35-21(32)33)10-27(19(28)30)13-6-7-15-16(8-13)34-20(31)26(15)2/h3-8,10H,9H2,1-2H3,(H,32,33)
InChIKeyWSWINRMQVLFOBG-UHFFFAOYSA-N
XLogP2.88
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [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) is [1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is Cc1c(Cn2c(=O)c(OC(=O)O)cn(-c3ccc4c(c3)oc(=O)n4C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of [1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The InChIKey is WSWINRMQVLFOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O7/c1-11-12(4-3-5-14(11)22(23,24)25)9-28-18(29)17(35-21(32)33)10-27(19(28)30)13-6-7-15-16(8-13)34-20(31)26(15)2/h3-8,10H,9H2,1-2H3,(H,32,33).
What are the key properties of [1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate has a molecular weight of 491.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 90021361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).