dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate

C12H16N4O6 — CID 10519154

IUPACdimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1c(N)n(C)c(=O)n(C)c1=O)C(=O)OC
InChIInChI=1S/C12H16N4O6/c1-15-9(13)8(10(18)16(2)12(15)20)14-6(11(19)22-4)5-7(17)21-3/h5,14H,13H2,1-4H3/b6-5-
InChIKeyPUAASZOEUUXGLW-WAYWQWQTSA-N
MW312.28 g/mol
LogP-1.69
Rot. Bonds4

About dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate

dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate (PubChem CID 10519154) has the molecular formula C12H16N4O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate
PubChem CID10519154
Molecular FormulaC12H16N4O6
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Namedimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(\Nc1c(N)n(C)c(=O)n(C)c1=O)C(=O)OC
InChIInChI=1S/C12H16N4O6/c1-15-9(13)8(10(18)16(2)12(15)20)14-6(11(19)22-4)5-7(17)21-3/h5,14H,13H2,1-4H3/b6-5-
InChIKeyPUAASZOEUUXGLW-WAYWQWQTSA-N
XLogP-1.69
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate (CID 10519154) is dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate is COC(=O)/C=C(\Nc1c(N)n(C)c(=O)n(C)c1=O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate?
The InChIKey is PUAASZOEUUXGLW-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H16N4O6/c1-15-9(13)8(10(18)16(2)12(15)20)14-6(11(19)22-4)5-7(17)21-3/h5,14H,13H2,1-4H3/b6-5-.
What are the key properties of dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate?
dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate has a molecular weight of 312.28 g/mol, XLogP of -1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 10519154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).