2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid

C16H17N3O5 — CID 135409494

IUPAC2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid
SMILESCn1c(O)c(/C(Cc2ccccc2)=N/CC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C16H17N3O5/c1-18-14(22)13(15(23)19(2)16(18)24)11(17-9-12(20)21)8-10-6-4-3-5-7-10/h3-7,22H,8-9H2,1-2H3,(H,20,21)/b17-11+
InChIKeyBXCWXTWBCBWQGW-GZTJUZNOSA-N
MW331.33 g/mol
LogP-0.09
Rot. Bonds5

About 2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid

2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid (PubChem CID 135409494) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid
PubChem CID135409494
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid
SMILESCn1c(O)c(/C(Cc2ccccc2)=N/CC(=O)O)c(=O)n(C)c1=O
InChIInChI=1S/C16H17N3O5/c1-18-14(22)13(15(23)19(2)16(18)24)11(17-9-12(20)21)8-10-6-4-3-5-7-10/h3-7,22H,8-9H2,1-2H3,(H,20,21)/b17-11+
InChIKeyBXCWXTWBCBWQGW-GZTJUZNOSA-N
XLogP-0.09
TPSA113.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid?
The IUPAC name of 2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid (CID 135409494) is 2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid.
What is the SMILES notation for 2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid?
The canonical SMILES for 2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid is Cn1c(O)c(/C(Cc2ccccc2)=N/CC(=O)O)c(=O)n(C)c1=O.
What is the InChIKey of 2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid?
The InChIKey is BXCWXTWBCBWQGW-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-18-14(22)13(15(23)19(2)16(18)24)11(17-9-12(20)21)8-10-6-4-3-5-7-10/h3-7,22H,8-9H2,1-2H3,(H,20,21)/b17-11+.
What are the key properties of 2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid?
2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid has a molecular weight of 331.33 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-phenylethylidene]amino]acetic acid is sourced from PubChem (CID 135409494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).