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

C18H20ClN3O5 — CID 2095886

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C18H20ClN3O5/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
InChIKeyNNBKWPGWHZMVGN-UHFFFAOYSA-N
MW393.83 g/mol
LogP1.48
Rot. Bonds6

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate (PubChem CID 2095886) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate
PubChem CID2095886
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C18H20ClN3O5/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
InChIKeyNNBKWPGWHZMVGN-UHFFFAOYSA-N
XLogP1.48
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 51.48
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-chlorobenzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate (CID 2095886) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2Cl)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-chlorobenzoate?
The InChIKey is NNBKWPGWHZMVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/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-chlorobenzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 393.83 g/mol, XLogP of 1.48, 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-chlorobenzoate is sourced from PubChem (CID 2095886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).