1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine

C18H18N6 — CID 163473479

IUPAC1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine
SMILESC#C/C=C\C=C(/N)C=NC(N)=Nc1nc(C)c2cc(C)ccc2n1
InChIInChI=1S/C18H18N6/c1-4-5-6-7-14(19)11-21-17(20)24-18-22-13(3)15-10-12(2)8-9-16(15)23-18/h1,5-11H,19H2,2-3H3,(H2,20,22,23,24)/b6-5-,14-7-,21-11?
InChIKeyBYMWOCOALXYEBT-ZVWCJXQRSA-N
MW318.38 g/mol
LogP2.30
Rot. Bonds3

About 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine

1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine (PubChem CID 163473479) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine.

Molecular Properties

Compound Name1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine
PubChem CID163473479
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine
SMILESC#C/C=C\C=C(/N)C=NC(N)=Nc1nc(C)c2cc(C)ccc2n1
InChIInChI=1S/C18H18N6/c1-4-5-6-7-14(19)11-21-17(20)24-18-22-13(3)15-10-12(2)8-9-16(15)23-18/h1,5-11H,19H2,2-3H3,(H2,20,22,23,24)/b6-5-,14-7-,21-11?
InChIKeyBYMWOCOALXYEBT-ZVWCJXQRSA-N
XLogP2.30
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine?
The IUPAC name of 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine (CID 163473479) is 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine.
What is the SMILES notation for 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine?
The canonical SMILES for 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine is C#C/C=C\C=C(/N)C=NC(N)=Nc1nc(C)c2cc(C)ccc2n1.
What is the InChIKey of 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine?
The InChIKey is BYMWOCOALXYEBT-ZVWCJXQRSA-N. The full InChI is InChI=1S/C18H18N6/c1-4-5-6-7-14(19)11-21-17(20)24-18-22-13(3)15-10-12(2)8-9-16(15)23-18/h1,5-11H,19H2,2-3H3,(H2,20,22,23,24)/b6-5-,14-7-,21-11?.
What are the key properties of 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine?
1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine has a molecular weight of 318.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4Z)-2-aminohepta-2,4-dien-6-ynylidene]-2-(4,6-dimethylquinazolin-2-yl)guanidine is sourced from PubChem (CID 163473479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).