2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C22H22ClN5O2 — CID 20608761

IUPAC2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CC2C(=O)C(CN)=NC(Cl)=C2c2ccccc2)cc1
InChIInChI=1S/C22H22ClN5O2/c23-21-19(14-4-2-1-3-5-14)16(20(30)17(11-24)28-21)10-18(29)27-12-13-6-8-15(9-7-13)22(25)26/h1-9,16H,10-12,24H2,(H3,25,26)(H,27,29)
InChIKeyJYKRCYINEBKMSR-UHFFFAOYSA-N
MW423.90 g/mol
LogP2.18
Rot. Bonds7

About 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 20608761) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID20608761
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CC2C(=O)C(CN)=NC(Cl)=C2c2ccccc2)cc1
InChIInChI=1S/C22H22ClN5O2/c23-21-19(14-4-2-1-3-5-14)16(20(30)17(11-24)28-21)10-18(29)27-12-13-6-8-15(9-7-13)22(25)26/h1-9,16H,10-12,24H2,(H3,25,26)(H,27,29)
InChIKeyJYKRCYINEBKMSR-UHFFFAOYSA-N
XLogP2.18
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 20608761) is 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CC2C(=O)C(CN)=NC(Cl)=C2c2ccccc2)cc1.
What is the InChIKey of 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is JYKRCYINEBKMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-21-19(14-4-2-1-3-5-14)16(20(30)17(11-24)28-21)10-18(29)27-12-13-6-8-15(9-7-13)22(25)26/h1-9,16H,10-12,24H2,(H3,25,26)(H,27,29).
What are the key properties of 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 423.90 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-6-chloro-3-oxo-5-phenyl-4H-pyridin-4-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 20608761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).