1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide

C15H20IN5 — CID 119119933

IUPAC1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
SMILESCc1nccc(C/N=C(\N)Nc2ccc(C)c(C)c2)n1.I
InChIInChI=1S/C15H19N5.HI/c1-10-4-5-13(8-11(10)2)20-15(16)18-9-14-6-7-17-12(3)19-14;/h4-8H,9H2,1-3H3,(H3,16,18,20);1H
InChIKeyNNXDVCXCWGMVDK-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.95
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119119933) has the molecular formula C15H20IN5 and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID119119933
Molecular FormulaC15H20IN5
Molecular Weight397.26 g/mol
Exact Mass397.08
IUPAC Name1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
SMILESCc1nccc(C/N=C(\N)Nc2ccc(C)c(C)c2)n1.I
InChIInChI=1S/C15H19N5.HI/c1-10-4-5-13(8-11(10)2)20-15(16)18-9-14-6-7-17-12(3)19-14;/h4-8H,9H2,1-3H3,(H3,16,18,20);1H
InChIKeyNNXDVCXCWGMVDK-UHFFFAOYSA-N
XLogP2.95
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.95
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

2-[(2-methylpyrimidin-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119119967
1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802553
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 109394716
1-(2,5-dimethoxyphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119949
1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
CID 122097136
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111600829
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
1-(2-methylprop-2-enyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119969
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
2-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 119119982

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide (CID 119119933) is 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide is Cc1nccc(C/N=C(\N)Nc2ccc(C)c(C)c2)n1.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NNXDVCXCWGMVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5.HI/c1-10-4-5-13(8-11(10)2)20-15(16)18-9-14-6-7-17-12(3)19-14;/h4-8H,9H2,1-3H3,(H3,16,18,20);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 397.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119119933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).