methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate

C25H20F3N3O6 — CID 90017213

IUPACmethyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cn(-c2ccc3c(c2)oc(=O)n3C)c(=O)n(C2CCCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C25H20F3N3O6/c1-29-19-10-9-13(11-20(19)37-24(29)35)30-12-16(22(33)36-2)21(32)31(23(30)34)18-8-4-5-14-15(18)6-3-7-17(14)25(26,27)28/h3,6-7,9-12,18H,4-5,8H2,1-2H3
InChIKeyRTASYPLIKGYKOW-UHFFFAOYSA-N
MW515.44 g/mol
LogP3.18
Rot. Bonds3

About methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate

methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate (PubChem CID 90017213) has the molecular formula C25H20F3N3O6 and a molecular weight of 515.44 g/mol. Its IUPAC name is methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate
PubChem CID90017213
Molecular FormulaC25H20F3N3O6
Molecular Weight515.44 g/mol
Exact Mass515.13
IUPAC Namemethyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cn(-c2ccc3c(c2)oc(=O)n3C)c(=O)n(C2CCCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C25H20F3N3O6/c1-29-19-10-9-13(11-20(19)37-24(29)35)30-12-16(22(33)36-2)21(32)31(23(30)34)18-8-4-5-14-15(18)6-3-7-17(14)25(26,27)28/h3,6-7,9-12,18H,4-5,8H2,1-2H3
InChIKeyRTASYPLIKGYKOW-UHFFFAOYSA-N
XLogP3.18
TPSA105.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate (CID 90017213) is methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cn(-c2ccc3c(c2)oc(=O)n3C)c(=O)n(C2CCCc3c2cccc3C(F)(F)F)c1=O.
What is the InChIKey of methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate?
The InChIKey is RTASYPLIKGYKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O6/c1-29-19-10-9-13(11-20(19)37-24(29)35)30-12-16(22(33)36-2)21(32)31(23(30)34)18-8-4-5-14-15(18)6-3-7-17(14)25(26,27)28/h3,6-7,9-12,18H,4-5,8H2,1-2H3.
What are the key properties of methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate?
methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate has a molecular weight of 515.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 90017213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).