methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate

C11H17N3O4 — CID 54960613

IUPACmethyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C11H17N3O4/c1-7(10(16)18-4)12-6-8-5-9(15)14(3)11(17)13(8)2/h5,7,12H,6H2,1-4H3
InChIKeyPEXHRIVCENUMON-UHFFFAOYSA-N
MW255.27 g/mol
LogP-1.26
Rot. Bonds4

About methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate

methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate (PubChem CID 54960613) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate
PubChem CID54960613
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C11H17N3O4/c1-7(10(16)18-4)12-6-8-5-9(15)14(3)11(17)13(8)2/h5,7,12H,6H2,1-4H3
InChIKeyPEXHRIVCENUMON-UHFFFAOYSA-N
XLogP-1.26
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate?
The IUPAC name of methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate (CID 54960613) is methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate is COC(=O)C(C)NCc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate?
The InChIKey is PEXHRIVCENUMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7(10(16)18-4)12-6-8-5-9(15)14(3)11(17)13(8)2/h5,7,12H,6H2,1-4H3.
What are the key properties of methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate?
methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate has a molecular weight of 255.27 g/mol, XLogP of -1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]propanoate is sourced from PubChem (CID 54960613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).