2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride

C16H32ClN7O3 — CID 44577027

IUPAC2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride
SMILESCOCCNc1nc(OCCCCN=C(N)N)cc(OCCN(C)C)n1.Cl
InChIInChI=1S/C16H31N7O3.ClH/c1-23(2)8-11-26-14-12-13(21-16(22-14)20-7-10-24-3)25-9-5-4-6-19-15(17)18;/h12H,4-11H2,1-3H3,(H4,17,18,19)(H,20,21,22);1H
InChIKeyXYXKUCJKDKFVBE-UHFFFAOYSA-N
MW405.93 g/mol
LogP0.33
Rot. Bonds14

About 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride

2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride (PubChem CID 44577027) has the molecular formula C16H32ClN7O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride
PubChem CID44577027
Molecular FormulaC16H32ClN7O3
Molecular Weight405.93 g/mol
Exact Mass405.23
IUPAC Name2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride
SMILESCOCCNc1nc(OCCCCN=C(N)N)cc(OCCN(C)C)n1.Cl
InChIInChI=1S/C16H31N7O3.ClH/c1-23(2)8-11-26-14-12-13(21-16(22-14)20-7-10-24-3)25-9-5-4-6-19-15(17)18;/h12H,4-11H2,1-3H3,(H4,17,18,19)(H,20,21,22);1H
InChIKeyXYXKUCJKDKFVBE-UHFFFAOYSA-N
XLogP0.33
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride?
The IUPAC name of 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride (CID 44577027) is 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride is COCCNc1nc(OCCCCN=C(N)N)cc(OCCN(C)C)n1.Cl.
What is the InChIKey of 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride?
The InChIKey is XYXKUCJKDKFVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O3.ClH/c1-23(2)8-11-26-14-12-13(21-16(22-14)20-7-10-24-3)25-9-5-4-6-19-15(17)18;/h12H,4-11H2,1-3H3,(H4,17,18,19)(H,20,21,22);1H.
What are the key properties of 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride?
2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 0.33, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride is sourced from PubChem (CID 44577027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).