5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide

C24H20N4O4 — CID 135454707

IUPAC5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide
SMILES[H]/N=C(\C(C(C)=O)=C(O)c1ccccc1)c1nc(C)c(C(=O)c2ccccc2)c(C(N)=O)n1
InChIInChI=1S/C24H20N4O4/c1-13-17(21(30)15-9-5-3-6-10-15)20(23(26)32)28-24(27-13)19(25)18(14(2)29)22(31)16-11-7-4-8-12-16/h3-12,25,31H,1-2H3,(H2,26,32)/b22-18?,25-19+
InChIKeyABUFNUKNVMMIRY-XSCWDNSPSA-N
MW428.45 g/mol
LogP3.04
Rot. Bonds7

About 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide

5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 135454707) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide
PubChem CID135454707
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide
SMILES[H]/N=C(\C(C(C)=O)=C(O)c1ccccc1)c1nc(C)c(C(=O)c2ccccc2)c(C(N)=O)n1
InChIInChI=1S/C24H20N4O4/c1-13-17(21(30)15-9-5-3-6-10-15)20(23(26)32)28-24(27-13)19(25)18(14(2)29)22(31)16-11-7-4-8-12-16/h3-12,25,31H,1-2H3,(H2,26,32)/b22-18?,25-19+
InChIKeyABUFNUKNVMMIRY-XSCWDNSPSA-N
XLogP3.04
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one
CID 137315591
(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one
CID 135400356
(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one
CID 135700385
2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid
CID 151168806
2-imino-2-phenylacetamide
CID 18431878
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
ethane;(Z)-4-imino-3-methyl-4-phenylbut-2-en-2-amine
CID 144506172
3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
CID 154405896
acetyl chloride;benzamide
CID 160666659
benzamide;hydron
CID 68819060
CID 67738089
CID 67738089
(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide (CID 135454707) is 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide is [H]/N=C(\C(C(C)=O)=C(O)c1ccccc1)c1nc(C)c(C(=O)c2ccccc2)c(C(N)=O)n1.
What is the InChIKey of 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is ABUFNUKNVMMIRY-XSCWDNSPSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-13-17(21(30)15-9-5-3-6-10-15)20(23(26)32)28-24(27-13)19(25)18(14(2)29)22(31)16-11-7-4-8-12-16/h3-12,25,31H,1-2H3,(H2,26,32)/b22-18?,25-19+.
What are the key properties of 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide?
5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 135454707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).