[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate

C17H17F2N3O6 — CID 7569782

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2ccc(OC(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17F2N3O6/c1-2-7-22-13(20)12(14(24)21-17(22)26)11(23)8-27-15(25)9-3-5-10(6-4-9)28-16(18)19/h3-6,16H,2,7-8,20H2,1H3,(H,21,24,26)
InChIKeyLHYVTKHYYKKRLH-UHFFFAOYSA-N
MW397.33 g/mol
LogP1.17
Rot. Bonds8

About [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 7569782) has the molecular formula C17H17F2N3O6 and a molecular weight of 397.33 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID7569782
Molecular FormulaC17H17F2N3O6
Molecular Weight397.33 g/mol
Exact Mass397.11
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2ccc(OC(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17F2N3O6/c1-2-7-22-13(20)12(14(24)21-17(22)26)11(23)8-27-15(25)9-3-5-10(6-4-9)28-16(18)19/h3-6,16H,2,7-8,20H2,1H3,(H,21,24,26)
InChIKeyLHYVTKHYYKKRLH-UHFFFAOYSA-N
XLogP1.17
TPSA133.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate with MolForge

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Related Compounds

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-bromobenzoate
CID 7783540
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725732
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7838704
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7873248
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658638
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663893
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-phenoxyacetate
CID 7697349
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809896
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7649556
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517339
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 16540826
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9336775

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 7569782) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate is CCCn1c(N)c(C(=O)COC(=O)c2ccc(OC(F)F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is LHYVTKHYYKKRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O6/c1-2-7-22-13(20)12(14(24)21-17(22)26)11(23)8-27-15(25)9-3-5-10(6-4-9)28-16(18)19/h3-6,16H,2,7-8,20H2,1H3,(H,21,24,26).
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 397.33 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 7569782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).