N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide

C21H21N7O2 — CID 169111572

IUPACN'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(Cc2ccccc2)Cc2cccnc2)c1N
InChIInChI=1S/C21H21N7O2/c22-9-16-18(23)17(11-26-19(16)24)27-20(29)21(30)28(12-14-5-2-1-3-6-14)13-15-7-4-8-25-10-15/h1-11,22H,12-13H2,(H,27,29)(H4,23,24,26)/b22-9+
InChIKeyPVAUIQNNSHPARH-LSFURLLWSA-N
MW403.45 g/mol
LogP1.81
Rot. Bonds6

About N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide

N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide (PubChem CID 169111572) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide
PubChem CID169111572
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(Cc2ccccc2)Cc2cccnc2)c1N
InChIInChI=1S/C21H21N7O2/c22-9-16-18(23)17(11-26-19(16)24)27-20(29)21(30)28(12-14-5-2-1-3-6-14)13-15-7-4-8-25-10-15/h1-11,22H,12-13H2,(H,27,29)(H4,23,24,26)/b22-9+
InChIKeyPVAUIQNNSHPARH-LSFURLLWSA-N
XLogP1.81
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide
CID 169112049
N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 169111836
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(Z)-2-(dimethylamino)but-2-enyl]oxamide
CID 170197382
N-benzyl-N-(2-hydroxyethyl)-2-pyridin-3-ylacetamide
CID 62689181
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-benzyl-N'-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]oxamide
CID 169111906
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate
CID 57350010
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
N',N'-dibenzyl-N-(2,3-dichlorophenyl)oxamide
CID 108500761
N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane
CID 169114984
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-chloro-2-pyridinyl)methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 170194740
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(4-fluorophenyl)methyl]-N'-[(3-methyl-2-pyridinyl)methyl]oxamide
CID 169112030
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide (CID 169111572) is N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide is [H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(Cc2ccccc2)Cc2cccnc2)c1N.
What is the InChIKey of N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide?
The InChIKey is PVAUIQNNSHPARH-LSFURLLWSA-N. The full InChI is InChI=1S/C21H21N7O2/c22-9-16-18(23)17(11-26-19(16)24)27-20(29)21(30)28(12-14-5-2-1-3-6-14)13-15-7-4-8-25-10-15/h1-11,22H,12-13H2,(H,27,29)(H4,23,24,26)/b22-9+.
What are the key properties of N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide?
N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide has a molecular weight of 403.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 169111572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).