1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide

C18H26IN5 — CID 120913671

IUPAC1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1cc(C)nc(C)n1.I
InChIInChI=1S/C18H25N5.HI/c1-5-14-8-7-9-15(6-2)17(14)23-18(19)20-11-16-10-12(3)21-13(4)22-16;/h7-10H,5-6,11H2,1-4H3,(H3,19,20,23);1H
InChIKeyJNBHPSNKTWMWTO-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.76
Rot. Bonds5

About 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 120913671) has the molecular formula C18H26IN5 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID120913671
Molecular FormulaC18H26IN5
Molecular Weight439.35 g/mol
Exact Mass439.12
IUPAC Name1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1cc(C)nc(C)n1.I
InChIInChI=1S/C18H25N5.HI/c1-5-14-8-7-9-15(6-2)17(14)23-18(19)20-11-16-10-12(3)21-13(4)22-16;/h7-10H,5-6,11H2,1-4H3,(H3,19,20,23);1H
InChIKeyJNBHPSNKTWMWTO-UHFFFAOYSA-N
XLogP3.76
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664
1-(2,6-diethylphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111806909
1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913691
2-[(2,6-dimethylpyrimidin-4-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine
CID 120913688
1-(2,6-diethylphenyl)-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111601392
1-(2,6-diethylphenyl)-2-(pyridazin-3-ylmethyl)guanidine
CID 120580488
1-(2,6-diethylphenyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100716
2-[(2,6-dimethylpyrimidin-4-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 120913703
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(2,6-diethylphenyl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111802358
1-(2,6-diethylphenyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111022365
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide (CID 120913671) is 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/Cc1cc(C)nc(C)n1.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is JNBHPSNKTWMWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5.HI/c1-5-14-8-7-9-15(6-2)17(14)23-18(19)20-11-16-10-12(3)21-13(4)22-16;/h7-10H,5-6,11H2,1-4H3,(H3,19,20,23);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 439.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120913671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).