4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide

C14H12Cl3N5O3 — CID 135558225

IUPAC4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)c1O
InChIInChI=1S/C14H12Cl3N5O3/c1-5-12(24)7(6(4-23)2-19-5)3-20-22-14(25)11-8(15)10(18)9(16)13(17)21-11/h2-3,23-24H,4H2,1H3,(H2,18,21)(H,22,25)/b20-3+
InChIKeyYCPNJTFRCKKENE-BIMFAAKUSA-N
MW404.64 g/mol
LogP2.29
Rot. Bonds4

About 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide (PubChem CID 135558225) has the molecular formula C14H12Cl3N5O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide
PubChem CID135558225
Molecular FormulaC14H12Cl3N5O3
Molecular Weight404.64 g/mol
Exact Mass403.00
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)c1O
InChIInChI=1S/C14H12Cl3N5O3/c1-5-12(24)7(6(4-23)2-19-5)3-20-22-14(25)11-8(15)10(18)9(16)13(17)21-11/h2-3,23-24H,4H2,1H3,(H2,18,21)(H,22,25)/b20-3+
InChIKeyYCPNJTFRCKKENE-BIMFAAKUSA-N
XLogP2.29
TPSA133.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 785071
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 135804486
2-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 772263
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide
CID 2654637
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 3257549
4-amino-3,5,6-trichloro-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 135719888
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 135560845
4-amino-3,5,6-trichloro-N-[(4-ethylphenyl)methylideneamino]pyridine-2-carboxamide
CID 2091351

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide (CID 135558225) is 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide is Cc1ncc(CO)c(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)c1O.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide?
The InChIKey is YCPNJTFRCKKENE-BIMFAAKUSA-N. The full InChI is InChI=1S/C14H12Cl3N5O3/c1-5-12(24)7(6(4-23)2-19-5)3-20-22-14(25)11-8(15)10(18)9(16)13(17)21-11/h2-3,23-24H,4H2,1H3,(H2,18,21)(H,22,25)/b20-3+.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 404.64 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 135558225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).