2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide

C13H19N5O4 — CID 24587802

IUPAC2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H19N5O4/c1-16(8-10(19)15-5-6-22-4)11-9(7-14)12(20)18(3)13(21)17(11)2/h5-6,8H2,1-4H3,(H,15,19)
InChIKeyKJRCZIVNVXMELA-UHFFFAOYSA-N
MW309.33 g/mol
LogP-1.85
Rot. Bonds6

About 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide

2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 24587802) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide
PubChem CID24587802
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C13H19N5O4/c1-16(8-10(19)15-5-6-22-4)11-9(7-14)12(20)18(3)13(21)17(11)2/h5-6,8H2,1-4H3,(H,15,19)
InChIKeyKJRCZIVNVXMELA-UHFFFAOYSA-N
XLogP-1.85
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide (CID 24587802) is 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide?
The InChIKey is KJRCZIVNVXMELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-16(8-10(19)15-5-6-22-4)11-9(7-14)12(20)18(3)13(21)17(11)2/h5-6,8H2,1-4H3,(H,15,19).
What are the key properties of 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide?
2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 309.33 g/mol, XLogP of -1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 24587802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).