5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid

C24H18ClN5O3 — CID 174359244

IUPAC5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCc1ccc(Nc2nccc(-c3cccc(Cl)c3)n2)cc1/N=N/c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C24H18ClN5O3/c1-14-5-6-17(13-21(14)30-29-18-7-8-22(31)19(12-18)23(32)33)27-24-26-10-9-20(28-24)15-3-2-4-16(25)11-15/h2-13,31H,1H3,(H,32,33)(H,26,27,28)/b30-29+
InChIKeyYUTHKIYSRUHZBM-QVIHXGFCSA-N
MW459.89 g/mol
LogP6.67
Rot. Bonds6

About 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid

5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 174359244) has the molecular formula C24H18ClN5O3 and a molecular weight of 459.89 g/mol. Its IUPAC name is 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID174359244
Molecular FormulaC24H18ClN5O3
Molecular Weight459.89 g/mol
Exact Mass459.11
IUPAC Name5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCc1ccc(Nc2nccc(-c3cccc(Cl)c3)n2)cc1/N=N/c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C24H18ClN5O3/c1-14-5-6-17(13-21(14)30-29-18-7-8-22(31)19(12-18)23(32)33)27-24-26-10-9-20(28-24)15-3-2-4-16(25)11-15/h2-13,31H,1H3,(H,32,33)(H,26,27,28)/b30-29+
InChIKeyYUTHKIYSRUHZBM-QVIHXGFCSA-N
XLogP6.67
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid (CID 174359244) is 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid is Cc1ccc(Nc2nccc(-c3cccc(Cl)c3)n2)cc1/N=N/c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is YUTHKIYSRUHZBM-QVIHXGFCSA-N. The full InChI is InChI=1S/C24H18ClN5O3/c1-14-5-6-17(13-21(14)30-29-18-7-8-22(31)19(12-18)23(32)33)27-24-26-10-9-20(28-24)15-3-2-4-16(25)11-15/h2-13,31H,1H3,(H,32,33)(H,26,27,28)/b30-29+.
What are the key properties of 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid?
5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 459.89 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[4-(3-chlorophenyl)pyrimidin-2-yl]amino]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 174359244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).