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

C16H14ClF2N3O5 — CID 7809896

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C16H14ClF2N3O5/c1-2-3-22-13(20)12(14(24)21-16(22)26)11(23)6-27-15(25)7-4-9(18)10(19)5-8(7)17/h4-5H,2-3,6,20H2,1H3,(H,21,24,26)
InChIKeyYOGLURNECNRJQH-UHFFFAOYSA-N
MW401.75 g/mol
LogP1.50
Rot. Bonds6

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

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 7809896) has the molecular formula C16H14ClF2N3O5 and a molecular weight of 401.75 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID7809896
Molecular FormulaC16H14ClF2N3O5
Molecular Weight401.75 g/mol
Exact Mass401.06
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCCCn1c(N)c(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C16H14ClF2N3O5/c1-2-3-22-13(20)12(14(24)21-16(22)26)11(23)6-27-15(25)7-4-9(18)10(19)5-8(7)17/h4-5H,2-3,6,20H2,1H3,(H,21,24,26)
InChIKeyYOGLURNECNRJQH-UHFFFAOYSA-N
XLogP1.50
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Related Compounds

[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] 2,6-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-(2-chloro-6-fluorophenyl)acetate
CID 7718328
[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-ethylsulfanylbenzoate
CID 8658638
[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] 1H-indole-3-carboxylate
CID 7517339
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569782
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970615
[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] 2-phenoxyacetate
CID 7697349

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 7809896) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is CCCn1c(N)c(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is YOGLURNECNRJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O5/c1-2-3-22-13(20)12(14(24)21-16(22)26)11(23)6-27-15(25)7-4-9(18)10(19)5-8(7)17/h4-5H,2-3,6,20H2,1H3,(H,21,24,26).
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 401.75 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7809896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).