N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide

C20H20N8O2 — CID 169112049

IUPACN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(Cc2ccccn2)Cc2ccccn2)c1N
InChIInChI=1S/C20H20N8O2/c21-9-15-17(22)16(10-26-18(15)23)27-19(29)20(30)28(11-13-5-1-3-7-24-13)12-14-6-2-4-8-25-14/h1-10,21H,11-12H2,(H,27,29)(H4,22,23,26)/b21-9+
InChIKeyIKSRVHNTVZGRTP-ZVBGSRNCSA-N
MW404.43 g/mol
LogP1.20
Rot. Bonds6

About N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide

N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide (PubChem CID 169112049) has the molecular formula C20H20N8O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide
PubChem CID169112049
Molecular FormulaC20H20N8O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC NameN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(Cc2ccccn2)Cc2ccccn2)c1N
InChIInChI=1S/C20H20N8O2/c21-9-15-17(22)16(10-26-18(15)23)27-19(29)20(30)28(11-13-5-1-3-7-24-13)12-14-6-2-4-8-25-14/h1-10,21H,11-12H2,(H,27,29)(H4,22,23,26)/b21-9+
InChIKeyIKSRVHNTVZGRTP-ZVBGSRNCSA-N
XLogP1.20
TPSA163.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide
CID 169111120
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(3-methyl-2-pyridinyl)methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 169112133
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'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 169111254
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
aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid
CID 143649879
3-amino-N-ethyl-5-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 81094441
2-amino-N-[2-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2-oxoethyl]acetamide
CID 60954047
2-(azetidin-3-ylidene)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 116676715
2,2-difluoro-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)acetamide
CID 103515208
1-hydroxy-1-(pyridin-2-ylmethyl)urea
CID 10374807
5-amino-N-ethyl-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 81316352

Frequently Asked Questions

What is the IUPAC name of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide (CID 169112049) is N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide is [H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(Cc2ccccn2)Cc2ccccn2)c1N.
What is the InChIKey of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide?
The InChIKey is IKSRVHNTVZGRTP-ZVBGSRNCSA-N. The full InChI is InChI=1S/C20H20N8O2/c21-9-15-17(22)16(10-26-18(15)23)27-19(29)20(30)28(11-13-5-1-3-7-24-13)12-14-6-2-4-8-25-14/h1-10,21H,11-12H2,(H,27,29)(H4,22,23,26)/b21-9+.
What are the key properties of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide?
N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide has a molecular weight of 404.43 g/mol, XLogP of 1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 169112049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).