2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid

C21H20N4O4 — CID 108741746

IUPAC2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCc1cc(C)nc(Nc2cccc(C(=O)Nc3cc(CC(=O)O)ccc3O)c2)n1
InChIInChI=1S/C21H20N4O4/c1-12-8-13(2)23-21(22-12)24-16-5-3-4-15(11-16)20(29)25-17-9-14(10-19(27)28)6-7-18(17)26/h3-9,11,26H,10H2,1-2H3,(H,25,29)(H,27,28)(H,22,23,24)
InChIKeyNYQJMBHFTMAOKF-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.42
Rot. Bonds6

About 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid

2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid (PubChem CID 108741746) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid
PubChem CID108741746
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCc1cc(C)nc(Nc2cccc(C(=O)Nc3cc(CC(=O)O)ccc3O)c2)n1
InChIInChI=1S/C21H20N4O4/c1-12-8-13(2)23-21(22-12)24-16-5-3-4-15(11-16)20(29)25-17-9-14(10-19(27)28)6-7-18(17)26/h3-9,11,26H,10H2,1-2H3,(H,25,29)(H,27,28)(H,22,23,24)
InChIKeyNYQJMBHFTMAOKF-UHFFFAOYSA-N
XLogP3.42
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-ethoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741732
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2H-tetrazol-5-yl)benzamide
CID 71700893
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2,4,6-trichlorophenyl)benzamide
CID 108792603
5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid
CID 108804649
N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780131
2-[3-[(4-tert-butylbenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741692
N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792492
3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
CID 108765874
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
N-[(2-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792460
N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide
CID 139492464

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid (CID 108741746) is 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid is Cc1cc(C)nc(Nc2cccc(C(=O)Nc3cc(CC(=O)O)ccc3O)c2)n1.
What is the InChIKey of 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is NYQJMBHFTMAOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12-8-13(2)23-21(22-12)24-16-5-3-4-15(11-16)20(29)25-17-9-14(10-19(27)28)6-7-18(17)26/h3-9,11,26H,10H2,1-2H3,(H,25,29)(H,27,28)(H,22,23,24).
What are the key properties of 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid?
2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 392.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108741746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).