methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate

C16H16ClN3O5 — CID 2339296

IUPACmethyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H16ClN3O5/c1-25-12(22)9-20-15(23)13(11(21)7-17)14(18)19(16(20)24)8-10-5-3-2-4-6-10/h2-6H,7-9,18H2,1H3
InChIKeyVNXUBAJLDDCREJ-UHFFFAOYSA-N
MW365.77 g/mol
LogP0.23
Rot. Bonds6

About methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate

methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate (PubChem CID 2339296) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate
PubChem CID2339296
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Namemethyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H16ClN3O5/c1-25-12(22)9-20-15(23)13(11(21)7-17)14(18)19(16(20)24)8-10-5-3-2-4-6-10/h2-6H,7-9,18H2,1H3
InChIKeyVNXUBAJLDDCREJ-UHFFFAOYSA-N
XLogP0.23
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate (CID 2339296) is methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate is COC(=O)Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate?
The InChIKey is VNXUBAJLDDCREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-25-12(22)9-20-15(23)13(11(21)7-17)14(18)19(16(20)24)8-10-5-3-2-4-6-10/h2-6H,7-9,18H2,1H3.
What are the key properties of methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate?
methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate has a molecular weight of 365.77 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 2339296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).