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

C16H20Cl2IN5 — CID 120913701

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)nc(C)n1.I
InChIInChI=1S/C16H19Cl2N5.HI/c1-9-6-13(23-11(3)21-9)8-20-16(19)22-10(2)14-5-4-12(17)7-15(14)18;/h4-7,10H,8H2,1-3H3,(H3,19,20,22);1H
InChIKeySUVHLLYKBFVXJX-UHFFFAOYSA-N
MW480.18 g/mol
LogP4.18
Rot. Bonds4

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 120913701) has the molecular formula C16H20Cl2IN5 and a molecular weight of 480.18 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID120913701
Molecular FormulaC16H20Cl2IN5
Molecular Weight480.18 g/mol
Exact Mass479.01
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)nc(C)n1.I
InChIInChI=1S/C16H19Cl2N5.HI/c1-9-6-13(23-11(3)21-9)8-20-16(19)22-10(2)14-5-4-12(17)7-15(14)18;/h4-7,10H,8H2,1-3H3,(H3,19,20,22);1H
InChIKeySUVHLLYKBFVXJX-UHFFFAOYSA-N
XLogP4.18
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.18
LogP ≤ 54.18
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-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100780
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111817516
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802421
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037915
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111822136
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111041357
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111821556

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide (CID 120913701) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide is Cc1cc(C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)nc(C)n1.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is SUVHLLYKBFVXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5.HI/c1-9-6-13(23-11(3)21-9)8-20-16(19)22-10(2)14-5-4-12(17)7-15(14)18;/h4-7,10H,8H2,1-3H3,(H3,19,20,22);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 480.18 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120913701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).