4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid

C20H17N3O5 — CID 3744281

IUPAC4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
SMILESC/C(=N\c1ccc(C(=O)O)cc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H17N3O5/c1-11-5-3-4-6-15(11)23-18(25)16(17(24)22-20(23)28)12(2)21-14-9-7-13(8-10-14)19(26)27/h3-10,25H,1-2H3,(H,26,27)(H,22,24,28)/b21-12+
InChIKeyBTNJDTHTQUXJMF-CIAFOILYSA-N
MW379.37 g/mol
LogP2.38
Rot. Bonds4

About 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid

4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid (PubChem CID 3744281) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
PubChem CID3744281
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
SMILESC/C(=N\c1ccc(C(=O)O)cc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H17N3O5/c1-11-5-3-4-6-15(11)23-18(25)16(17(24)22-20(23)28)12(2)21-14-9-7-13(8-10-14)19(26)27/h3-10,25H,1-2H3,(H,26,27)(H,22,24,28)/b21-12+
InChIKeyBTNJDTHTQUXJMF-CIAFOILYSA-N
XLogP2.38
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
CID 3516192
6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione
CID 135896413
5-(N-anilino-C-methylcarbonimidoyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3722604
5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 917399
5-[(4-acetylphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 137070532
5-[N-[2-(diethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3798909
5-[N-[4-(diethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 4220139
5-[(E)-N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135842130
4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid
CID 3254976
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3725324
1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxo-N-phenylpyrimidine-5-carboxamide
CID 66522750
6-hydroxy-5-[(E)-C-methyl-N-(2-methylanilino)carbonimidoyl]-1-phenylpyrimidine-2,4-dione
CID 135679843

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid?
The IUPAC name of 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid (CID 3744281) is 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid.
What is the SMILES notation for 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid?
The canonical SMILES for 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid is C/C(=N\c1ccc(C(=O)O)cc1)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid?
The InChIKey is BTNJDTHTQUXJMF-CIAFOILYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-11-5-3-4-6-15(11)23-18(25)16(17(24)22-20(23)28)12(2)21-14-9-7-13(8-10-14)19(26)27/h3-10,25H,1-2H3,(H,26,27)(H,22,24,28)/b21-12+.
What are the key properties of 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid?
4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid has a molecular weight of 379.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid is sourced from PubChem (CID 3744281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).