5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine

C21H27N5O — CID 145213824

IUPAC5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine
SMILESCCC/C(=N\CC)C1=C(C)OC(N)=C(N)C1c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H27N5O/c1-4-6-17(25-5-2)18-14(3)27-21(23)20(22)19(18)15-7-9-16(10-8-15)26-12-11-24-13-26/h7-13,19H,4-6,22-23H2,1-3H3/b25-17+
InChIKeyDADDVZOGLCQOCM-KOEQRZSOSA-N
MW365.48 g/mol
LogP3.61
Rot. Bonds6

About 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine

5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine (PubChem CID 145213824) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine.

Molecular Properties

Compound Name5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine
PubChem CID145213824
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine
SMILESCCC/C(=N\CC)C1=C(C)OC(N)=C(N)C1c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H27N5O/c1-4-6-17(25-5-2)18-14(3)27-21(23)20(22)19(18)15-7-9-16(10-8-15)26-12-11-24-13-26/h7-13,19H,4-6,22-23H2,1-3H3/b25-17+
InChIKeyDADDVZOGLCQOCM-KOEQRZSOSA-N
XLogP3.61
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine?
The IUPAC name of 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine (CID 145213824) is 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine.
What is the SMILES notation for 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine?
The canonical SMILES for 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine is CCC/C(=N\CC)C1=C(C)OC(N)=C(N)C1c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine?
The InChIKey is DADDVZOGLCQOCM-KOEQRZSOSA-N. The full InChI is InChI=1S/C21H27N5O/c1-4-6-17(25-5-2)18-14(3)27-21(23)20(22)19(18)15-7-9-16(10-8-15)26-12-11-24-13-26/h7-13,19H,4-6,22-23H2,1-3H3/b25-17+.
What are the key properties of 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine?
5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine has a molecular weight of 365.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-ethyl-C-propylcarbonimidoyl)-4-(4-imidazol-1-ylphenyl)-6-methyl-4H-pyran-2,3-diamine is sourced from PubChem (CID 145213824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).