(Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid

C15H12N2O6 — CID 11594837

IUPAC(Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H12N2O6/c18-11(6-12(19)14(21)22)10-8-17(15(23)16-13(10)20)7-9-4-2-1-3-5-9/h1-6,8,18H,7H2,(H,21,22)(H,16,20,23)/b11-6-
InChIKeyPTYLCCXXQCUODH-WDZFZDKYSA-N
MW316.27 g/mol
LogP0.14
Rot. Bonds5

About (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 11594837) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID11594837
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name(Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H12N2O6/c18-11(6-12(19)14(21)22)10-8-17(15(23)16-13(10)20)7-9-4-2-1-3-5-9/h1-6,8,18H,7H2,(H,21,22)(H,16,20,23)/b11-6-
InChIKeyPTYLCCXXQCUODH-WDZFZDKYSA-N
XLogP0.14
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 11594837) is (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is PTYLCCXXQCUODH-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H12N2O6/c18-11(6-12(19)14(21)22)10-8-17(15(23)16-13(10)20)7-9-4-2-1-3-5-9/h1-6,8,18H,7H2,(H,21,22)(H,16,20,23)/b11-6-.
What are the key properties of (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 316.27 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 11594837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).