5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine

C16H18N6 — CID 130253919

IUPAC5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine
SMILES[H]/N=C(\C)N1/C(=N/[H])CCNc2cc(-c3ccc(N)nc3)ccc21
InChIInChI=1S/C16H18N6/c1-10(17)22-14-4-2-11(12-3-5-15(18)21-9-12)8-13(14)20-7-6-16(22)19/h2-5,8-9,17,19-20H,6-7H2,1H3,(H2,18,21)/b17-10+,19-16+
InChIKeySBOBZFVFJPMLIY-PKXSTIMCSA-N
MW294.36 g/mol
LogP2.93
Rot. Bonds1

About 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine

5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine (PubChem CID 130253919) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine
PubChem CID130253919
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine
SMILES[H]/N=C(\C)N1/C(=N/[H])CCNc2cc(-c3ccc(N)nc3)ccc21
InChIInChI=1S/C16H18N6/c1-10(17)22-14-4-2-11(12-3-5-15(18)21-9-12)8-13(14)20-7-6-16(22)19/h2-5,8-9,17,19-20H,6-7H2,1H3,(H2,18,21)/b17-10+,19-16+
InChIKeySBOBZFVFJPMLIY-PKXSTIMCSA-N
XLogP2.93
TPSA101.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine?
The IUPAC name of 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine (CID 130253919) is 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine.
What is the SMILES notation for 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine?
The canonical SMILES for 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine is [H]/N=C(\C)N1/C(=N/[H])CCNc2cc(-c3ccc(N)nc3)ccc21.
What is the InChIKey of 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine?
The InChIKey is SBOBZFVFJPMLIY-PKXSTIMCSA-N. The full InChI is InChI=1S/C16H18N6/c1-10(17)22-14-4-2-11(12-3-5-15(18)21-9-12)8-13(14)20-7-6-16(22)19/h2-5,8-9,17,19-20H,6-7H2,1H3,(H2,18,21)/b17-10+,19-16+.
What are the key properties of 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine?
5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine has a molecular weight of 294.36 g/mol, XLogP of 2.93, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethanimidoyl-2-imino-4,5-dihydro-3H-1,5-benzodiazepin-7-yl)pyridin-2-amine is sourced from PubChem (CID 130253919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).