N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide

C20H28N4 — CID 123666018

IUPACN-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide
SMILESC=CN/C(=N\C)C1=CC=CC(C(C)C2=CNC(C)=NC2)=C(C)C1C
InChIInChI=1S/C20H28N4/c1-7-22-20(21-6)19-10-8-9-18(13(2)14(19)3)15(4)17-11-23-16(5)24-12-17/h7-11,14-15H,1,12H2,2-6H3,(H,21,22)(H,23,24)
InChIKeyVJAHXLATUOZCNF-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.74
Rot. Bonds4

About N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide

N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide (PubChem CID 123666018) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide.

Molecular Properties

Compound NameN-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide
PubChem CID123666018
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC NameN-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide
SMILESC=CN/C(=N\C)C1=CC=CC(C(C)C2=CNC(C)=NC2)=C(C)C1C
InChIInChI=1S/C20H28N4/c1-7-22-20(21-6)19-10-8-9-18(13(2)14(19)3)15(4)17-11-23-16(5)24-12-17/h7-11,14-15H,1,12H2,2-6H3,(H,21,22)(H,23,24)
InChIKeyVJAHXLATUOZCNF-UHFFFAOYSA-N
XLogP3.74
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 173739569
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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide?
The IUPAC name of N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide (CID 123666018) is N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide.
What is the SMILES notation for N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide?
The canonical SMILES for N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide is C=CN/C(=N\C)C1=CC=CC(C(C)C2=CNC(C)=NC2)=C(C)C1C.
What is the InChIKey of N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide?
The InChIKey is VJAHXLATUOZCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-7-22-20(21-6)19-10-8-9-18(13(2)14(19)3)15(4)17-11-23-16(5)24-12-17/h7-11,14-15H,1,12H2,2-6H3,(H,21,22)(H,23,24).
What are the key properties of N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide?
N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide has a molecular weight of 324.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide is sourced from PubChem (CID 123666018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).