2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine

C22H28N6O2 — CID 146420510

IUPAC2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cnc(C)o2)c1NC(C)C
InChIInChI=1S/C22H28N6O2/c1-6-29-22-17(8-7-9-24-22)18-10-19(26-12-16-11-25-15(5)30-16)21(27-13(2)3)20(28-18)14(4)23/h7-11,13,23,27H,6,12H2,1-5H3,(H,26,28)/b23-14+
InChIKeyHMWSINDPGBJIGT-OEAKJJBVSA-N
MW408.51 g/mol
LogP4.66
Rot. Bonds9

About 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine

2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine (PubChem CID 146420510) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine.

Molecular Properties

Compound Name2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
PubChem CID146420510
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cnc(C)o2)c1NC(C)C
InChIInChI=1S/C22H28N6O2/c1-6-29-22-17(8-7-9-24-22)18-10-19(26-12-16-11-25-15(5)30-16)21(27-13(2)3)20(28-18)14(4)23/h7-11,13,23,27H,6,12H2,1-5H3,(H,26,28)/b23-14+
InChIKeyHMWSINDPGBJIGT-OEAKJJBVSA-N
XLogP4.66
TPSA108.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?
The IUPAC name of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine (CID 146420510) is 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine.
What is the SMILES notation for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?
The canonical SMILES for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cnc(C)o2)c1NC(C)C.
What is the InChIKey of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?
The InChIKey is HMWSINDPGBJIGT-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-6-29-22-17(8-7-9-24-22)18-10-19(26-12-16-11-25-15(5)30-16)21(27-13(2)3)20(28-18)14(4)23/h7-11,13,23,27H,6,12H2,1-5H3,(H,26,28)/b23-14+.
What are the key properties of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine has a molecular weight of 408.51 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine is sourced from PubChem (CID 146420510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).