2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide

C21H19ClN4O4 — CID 137070211

IUPAC2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide
SMILESCc1cc(C)c(-n2c(O)c(C=NNC(=O)c3ccccc3Cl)c(=O)[nH]c2=O)c(C)c1
InChIInChI=1S/C21H19ClN4O4/c1-11-8-12(2)17(13(3)9-11)26-20(29)15(18(27)24-21(26)30)10-23-25-19(28)14-6-4-5-7-16(14)22/h4-10,29H,1-3H3,(H,25,28)(H,24,27,30)
InChIKeyUJQNXVCDSFBYMZ-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.57
Rot. Bonds4

About 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide

2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide (PubChem CID 137070211) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide
PubChem CID137070211
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide
SMILESCc1cc(C)c(-n2c(O)c(C=NNC(=O)c3ccccc3Cl)c(=O)[nH]c2=O)c(C)c1
InChIInChI=1S/C21H19ClN4O4/c1-11-8-12(2)17(13(3)9-11)26-20(29)15(18(27)24-21(26)30)10-23-25-19(28)14-6-4-5-7-16(14)22/h4-10,29H,1-3H3,(H,25,28)(H,24,27,30)
InChIKeyUJQNXVCDSFBYMZ-UHFFFAOYSA-N
XLogP2.57
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide
CID 3372682
2-chloro-N-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 2024283
6-hydroxy-5-[(naphthalen-1-ylhydrazinylidene)methyl]-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 137070210
2-chloro-N-[(Z)-(2,6-dimethylphenyl)methylideneamino]benzamide
CID 7416956
2-hydroxy-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6898847
[(E)-[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135717075
5-(ethyliminomethyl)-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 2840209
2-hydroxy-N-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 1391445
1-(2-chlorophenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 137073853
1-[[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(2,4-dimethylphenyl)urea
CID 137070654
2-chloro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4002314
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-methylbenzamide
CID 5418287

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide (CID 137070211) is 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide is Cc1cc(C)c(-n2c(O)c(C=NNC(=O)c3ccccc3Cl)c(=O)[nH]c2=O)c(C)c1.
What is the InChIKey of 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide?
The InChIKey is UJQNXVCDSFBYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-11-8-12(2)17(13(3)9-11)26-20(29)15(18(27)24-21(26)30)10-23-25-19(28)14-6-4-5-7-16(14)22/h4-10,29H,1-3H3,(H,25,28)(H,24,27,30).
What are the key properties of 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide?
2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide has a molecular weight of 426.86 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 137070211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).