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

C18H26IN5 — CID 120913691

IUPAC1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2cc(C)nc(C)n2)cc1.I
InChIInChI=1S/C18H25N5.HI/c1-5-12(2)15-6-8-16(9-7-15)23-18(19)20-11-17-10-13(3)21-14(4)22-17;/h6-10,12H,5,11H2,1-4H3,(H3,19,20,23);1H
InChIKeyZIRDXCANZOYHHI-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.15
Rot. Bonds5

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

1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 120913691) has the molecular formula C18H26IN5 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID120913691
Molecular FormulaC18H26IN5
Molecular Weight439.35 g/mol
Exact Mass439.12
IUPAC Name1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2cc(C)nc(C)n2)cc1.I
InChIInChI=1S/C18H25N5.HI/c1-5-12(2)15-6-8-16(9-7-15)23-18(19)20-11-17-10-13(3)21-14(4)22-17;/h6-10,12H,5,11H2,1-4H3,(H3,19,20,23);1H
InChIKeyZIRDXCANZOYHHI-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
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-(4-butan-2-ylphenyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111087763
1-(2,6-diethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913671
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603191
1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065253
1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111091178
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
1-(4-butan-2-ylphenyl)-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 119121251
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612
1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063303
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide (CID 120913691) is 1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/Cc2cc(C)nc(C)n2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZIRDXCANZOYHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5.HI/c1-5-12(2)15-6-8-16(9-7-15)23-18(19)20-11-17-10-13(3)21-14(4)22-17;/h6-10,12H,5,11H2,1-4H3,(H3,19,20,23);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 439.35 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120913691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).