[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate

C16H14F3N3O6 — CID 24573253

IUPAC[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H14F3N3O6/c1-25-12-7-13(26-2)22-15(21-12)20-11(23)8-27-14(24)9-3-5-10(6-4-9)28-16(17,18)19/h3-7H,8H2,1-2H3,(H,20,21,22,23)
InChIKeyUKAMRHYDXHZCSK-UHFFFAOYSA-N
MW401.30 g/mol
LogP2.19
Rot. Bonds7

About [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate

[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 24573253) has the molecular formula C16H14F3N3O6 and a molecular weight of 401.30 g/mol. Its IUPAC name is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID24573253
Molecular FormulaC16H14F3N3O6
Molecular Weight401.30 g/mol
Exact Mass401.08
IUPAC Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C16H14F3N3O6/c1-25-12-7-13(26-2)22-15(21-12)20-11(23)8-27-14(24)9-3-5-10(6-4-9)28-16(17,18)19/h3-7H,8H2,1-2H3,(H,20,21,22,23)
InChIKeyUKAMRHYDXHZCSK-UHFFFAOYSA-N
XLogP2.19
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(4,6-Dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2570985
Sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
CID 155520517
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate
CID 2410139
2-Oxo-2-[(pyrimidin-2-yl)amino]ethyl 4-(trifluoromethoxy)benzoate
CID 9441888
Ethyl 4-[(4,6-dimethoxy-2-pyrimidinyl)oxy]benzenecarboxylate
CID 3494146
[2-[(4,6-Dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 2540839
4-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic Acid
CID 4615865
Methyl 4-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
CID 115355488
Sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(4-ethoxycarbonylphenoxy)sulfonylazanide
CID 155516462
Sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(4-ethoxycarbonylphenoxy)sulfonylazanide
CID 155549480
Methyl 4-(4,6-diethoxypyrimidin-2-yl)oxybenzoate
CID 172436025
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2362295

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 24573253) is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate is COc1cc(OC)nc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is UKAMRHYDXHZCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O6/c1-25-12-7-13(26-2)22-15(21-12)20-11(23)8-27-14(24)9-3-5-10(6-4-9)28-16(17,18)19/h3-7H,8H2,1-2H3,(H,20,21,22,23).
What are the key properties of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 401.30 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 24573253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).