[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate

C18H20FN3O5 — CID 2092416

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2F)c(=O)n(C)c1=O
InChIInChI=1S/C18H20FN3O5/c1-10(2)8-22-15(20)14(16(24)21(3)18(22)26)13(23)9-27-17(25)11-6-4-5-7-12(11)19/h4-7,10H,8-9,20H2,1-3H3
InChIKeyZEQIKELWVWUJHJ-UHFFFAOYSA-N
MW377.37 g/mol
LogP0.96
Rot. Bonds6

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 2092416) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate
PubChem CID2092416
Molecular FormulaC18H20FN3O5
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2F)c(=O)n(C)c1=O
InChIInChI=1S/C18H20FN3O5/c1-10(2)8-22-15(20)14(16(24)21(3)18(22)26)13(23)9-27-17(25)11-6-4-5-7-12(11)19/h4-7,10H,8-9,20H2,1-3H3
InChIKeyZEQIKELWVWUJHJ-UHFFFAOYSA-N
XLogP0.96
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate (CID 2092416) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2F)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is ZEQIKELWVWUJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5/c1-10(2)8-22-15(20)14(16(24)21(3)18(22)26)13(23)9-27-17(25)11-6-4-5-7-12(11)19/h4-7,10H,8-9,20H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 377.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 2092416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).