2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid

C11H13N3O7 — CID 2905941

IUPAC2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid
SMILESCn1c(O)c(/C=N/C(CC(=O)O)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4,6,17H,3H2,1-2H3,(H,15,16)(H,19,20)/b12-4+
InChIKeyWQRPKJBWGWWDOZ-UUILKARUSA-N
MW299.24 g/mol
LogP-1.86
Rot. Bonds5

About 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid

2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid (PubChem CID 2905941) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid
PubChem CID2905941
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid
SMILESCn1c(O)c(/C=N/C(CC(=O)O)C(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4,6,17H,3H2,1-2H3,(H,15,16)(H,19,20)/b12-4+
InChIKeyWQRPKJBWGWWDOZ-UUILKARUSA-N
XLogP-1.86
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid?
The IUPAC name of 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid (CID 2905941) is 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid.
What is the SMILES notation for 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid?
The canonical SMILES for 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid is Cn1c(O)c(/C=N/C(CC(=O)O)C(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid?
The InChIKey is WQRPKJBWGWWDOZ-UUILKARUSA-N. The full InChI is InChI=1S/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4,6,17H,3H2,1-2H3,(H,15,16)(H,19,20)/b12-4+.
What are the key properties of 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid?
2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid has a molecular weight of 299.24 g/mol, XLogP of -1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]butanedioic acid is sourced from PubChem (CID 2905941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).