6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid

C16H12ClN5O3 — CID 135386853

IUPAC6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C16H12ClN5O3/c1-21-12-4-3-8(5-13(12)22(2)16(21)25)19-10-6-11(15(23)24)20-14(17)9(10)7-18/h3-6H,1-2H3,(H,19,20)(H,23,24)
InChIKeyBLIIEYVTMWKEGG-UHFFFAOYSA-N
MW357.76 g/mol
LogP2.24
Rot. Bonds3

About 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid

6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid (PubChem CID 135386853) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid
PubChem CID135386853
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid
SMILESCn1c(=O)n(C)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C16H12ClN5O3/c1-21-12-4-3-8(5-13(12)22(2)16(21)25)19-10-6-11(15(23)24)20-14(17)9(10)7-18/h3-6H,1-2H3,(H,19,20)(H,23,24)
InChIKeyBLIIEYVTMWKEGG-UHFFFAOYSA-N
XLogP2.24
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

US11161839, Example 9n
CID 135385643
US11161839, Example 9o
CID 135385959
US11161839, Example 2d
CID 135385963
US12110286, Example 2b
CID 135385993
US12110286, Example 7b
CID 135386052
US12110286, Example 2c
CID 135386070
US12110286, Example 7d
CID 135386077
US12110286, Example 7a
CID 135386373
US12110286, Example 2a
CID 135386728
US12110286, Example 7c
CID 135386739
US12110286, Example 3a
CID 135386917
US12110286, Example 1a
CID 135387003

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid (CID 135386853) is 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid is Cn1c(=O)n(C)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21.
What is the InChIKey of 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid?
The InChIKey is BLIIEYVTMWKEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c1-21-12-4-3-8(5-13(12)22(2)16(21)25)19-10-6-11(15(23)24)20-14(17)9(10)7-18/h3-6H,1-2H3,(H,19,20)(H,23,24).
What are the key properties of 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid has a molecular weight of 357.76 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135386853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).