[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate

C17H18N4O6 — CID 2352044

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate
SMILESCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H18N4O6/c1-20-14(18)13(16(25)21(2)17(20)26)11(22)9-27-12(23)8-19-15(24)10-6-4-3-5-7-10/h3-7H,8-9,18H2,1-2H3,(H,19,24)
InChIKeyHYTMLVLOUXUQQJ-UHFFFAOYSA-N
MW374.35 g/mol
LogP-1.18
Rot. Bonds6

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate (PubChem CID 2352044) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate
PubChem CID2352044
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate
SMILESCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H18N4O6/c1-20-14(18)13(16(25)21(2)17(20)26)11(22)9-27-12(23)8-19-15(24)10-6-4-3-5-7-10/h3-7H,8-9,18H2,1-2H3,(H,19,24)
InChIKeyHYTMLVLOUXUQQJ-UHFFFAOYSA-N
XLogP-1.18
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate (CID 2352044) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate is Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is HYTMLVLOUXUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-20-14(18)13(16(25)21(2)17(20)26)11(22)9-27-12(23)8-19-15(24)10-6-4-3-5-7-10/h3-7H,8-9,18H2,1-2H3,(H,19,24).
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 374.35 g/mol, XLogP of -1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 2352044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).