5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid

C21H19ClN4O4 — CID 108804649

IUPAC5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)c(Cl)cc1C(=O)O
InChIInChI=1S/C21H19ClN4O4/c1-11-7-12(2)24-21(23-11)25-14-6-4-5-13(8-14)19(27)26-17-10-18(30-3)15(20(28)29)9-16(17)22/h4-10H,1-3H3,(H,26,27)(H,28,29)(H,23,24,25)
InChIKeyJDGRPLMSNWOBDC-UHFFFAOYSA-N
MW426.86 g/mol
LogP4.45
Rot. Bonds6

About 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid

5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid (PubChem CID 108804649) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid
PubChem CID108804649
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)c(Cl)cc1C(=O)O
InChIInChI=1S/C21H19ClN4O4/c1-11-7-12(2)24-21(23-11)25-14-6-4-5-13(8-14)19(27)26-17-10-18(30-3)15(20(28)29)9-16(17)22/h4-10H,1-3H3,(H,26,27)(H,28,29)(H,23,24,25)
InChIKeyJDGRPLMSNWOBDC-UHFFFAOYSA-N
XLogP4.45
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
CID 43614487
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796630
5-chloro-2-methoxy-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 45429951
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2,4,6-trichlorophenyl)benzamide
CID 108792603
N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792492
5-chloro-2-methoxy-4-(pyridazine-4-carbonylamino)benzoic acid
CID 104669440
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
N-(2-methoxyphenyl)-6-methyl-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109334921
5-chloro-4-(furan-3-carbonylamino)-2-methoxybenzoic acid
CID 43614418
N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109334919

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid (CID 108804649) is 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid is COc1cc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid?
The InChIKey is JDGRPLMSNWOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-11-7-12(2)24-21(23-11)25-14-6-4-5-13(8-14)19(27)26-17-10-18(30-3)15(20(28)29)9-16(17)22/h4-10H,1-3H3,(H,26,27)(H,28,29)(H,23,24,25).
What are the key properties of 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid?
5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid has a molecular weight of 426.86 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 108804649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).