4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid

C19H22N4O3 — CID 137281948

IUPAC4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid
SMILESN/C(=N\c1ccc(C(=O)O)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C19H22N4O3/c20-17(23-14-8-6-12(7-9-14)19(25)26)16-15(10-11-21-18(16)24)22-13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H2,20,23)(H,25,26)(H2,21,22,24)
InChIKeyGVQYNMFDFPSWOO-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.85
Rot. Bonds5

About 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid

4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid (PubChem CID 137281948) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid
PubChem CID137281948
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid
SMILESN/C(=N\c1ccc(C(=O)O)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C19H22N4O3/c20-17(23-14-8-6-12(7-9-14)19(25)26)16-15(10-11-21-18(16)24)22-13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H2,20,23)(H,25,26)(H2,21,22,24)
InChIKeyGVQYNMFDFPSWOO-UHFFFAOYSA-N
XLogP2.85
TPSA120.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid?
The IUPAC name of 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid (CID 137281948) is 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid?
The canonical SMILES for 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid is N/C(=N\c1ccc(C(=O)O)cc1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid?
The InChIKey is GVQYNMFDFPSWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c20-17(23-14-8-6-12(7-9-14)19(25)26)16-15(10-11-21-18(16)24)22-13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H2,20,23)(H,25,26)(H2,21,22,24).
What are the key properties of 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid?
4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid is sourced from PubChem (CID 137281948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).