N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane

C11H19N5O — CID 145074136

IUPACN,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane
SMILESCC.Cc1nc(N(N)/C=N\N)ccc1C1CO1
InChIInChI=1S/C9H13N5O.C2H6/c1-6-7(8-4-15-8)2-3-9(13-6)14(11)5-12-10;1-2/h2-3,5,8H,4,10-11H2,1H3;1-2H3/b12-5-;
InChIKeyCYBWMDJOFYMFAK-UHPXVVQNSA-N
MW237.31 g/mol
LogP1.07
Rot. Bonds3

About N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane

N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane (PubChem CID 145074136) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane.

Molecular Properties

Compound NameN,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane
PubChem CID145074136
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC NameN,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane
SMILESCC.Cc1nc(N(N)/C=N\N)ccc1C1CO1
InChIInChI=1S/C9H13N5O.C2H6/c1-6-7(8-4-15-8)2-3-9(13-6)14(11)5-12-10;1-2/h2-3,5,8H,4,10-11H2,1H3;1-2H3/b12-5-;
InChIKeyCYBWMDJOFYMFAK-UHPXVVQNSA-N
XLogP1.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane?
The IUPAC name of N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane (CID 145074136) is N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane.
What is the SMILES notation for N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane?
The canonical SMILES for N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane is CC.Cc1nc(N(N)/C=N\N)ccc1C1CO1.
What is the InChIKey of N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane?
The InChIKey is CYBWMDJOFYMFAK-UHPXVVQNSA-N. The full InChI is InChI=1S/C9H13N5O.C2H6/c1-6-7(8-4-15-8)2-3-9(13-6)14(11)5-12-10;1-2/h2-3,5,8H,4,10-11H2,1H3;1-2H3/b12-5-;.
What are the key properties of N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane?
N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane has a molecular weight of 237.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[6-methyl-5-(oxiran-2-yl)-2-pyridinyl]methanimidamide;ethane is sourced from PubChem (CID 145074136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).