2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine

C26H25ClN4O4 — CID 159078244

IUPAC2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)c1cccnc1Cl.O=C(O)c1cccnc1NCc1ccccc1
InChIInChI=1S/C13H12N2O2.C7H9N.C6H4ClNO2/c16-13(17)11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;7-5-4(6(9)10)2-1-3-8-5/h1-8H,9H2,(H,14,15)(H,16,17);1-5H,6,8H2;1-3H,(H,9,10)
InChIKeyKANDXVHWRRJLFH-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.97
Rot. Bonds6

About 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine

2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine (PubChem CID 159078244) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine.

Molecular Properties

Compound Name2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine
PubChem CID159078244
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)c1cccnc1Cl.O=C(O)c1cccnc1NCc1ccccc1
InChIInChI=1S/C13H12N2O2.C7H9N.C6H4ClNO2/c16-13(17)11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;7-5-4(6(9)10)2-1-3-8-5/h1-8H,9H2,(H,14,15)(H,16,17);1-5H,6,8H2;1-3H,(H,9,10)
InChIKeyKANDXVHWRRJLFH-UHFFFAOYSA-N
XLogP4.97
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Clonixin
CID 28718
2-(4-Chloro-phenylamino)-nicotinic acid
CID 1432578
Lysine clonixinate
CID 3080836
2-(Benzylamino)nicotinic acid
CID 214596
6-(Phenylamino)nicotinic acid
CID 2771812
5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
5-[6-(Ethylcarbamoylamino)-4-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
CID 59208494
Nicotinic acid, 2-(cyclohexylamino)-
CID 215537
2-Anilinonicotinic acid
CID 1481799
5-[(4-Chlorobenzoyl)amino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 16033198
5-[4-Chloro-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
CID 72712256
2-[4-[2-(3,4-Dichlorophenyl)ethyl]anilino]pyridine-3-carboxylic acid
CID 9800379

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine?
The IUPAC name of 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine (CID 159078244) is 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine.
What is the SMILES notation for 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine?
The canonical SMILES for 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine is NCc1ccccc1.O=C(O)c1cccnc1Cl.O=C(O)c1cccnc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine?
The InChIKey is KANDXVHWRRJLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.C7H9N.C6H4ClNO2/c16-13(17)11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;7-5-4(6(9)10)2-1-3-8-5/h1-8H,9H2,(H,14,15)(H,16,17);1-5H,6,8H2;1-3H,(H,9,10).
What are the key properties of 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine?
2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine has a molecular weight of 492.96 g/mol, XLogP of 4.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)pyridine-3-carboxylic acid;2-chloropyridine-3-carboxylic acid;phenylmethanamine is sourced from PubChem (CID 159078244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).