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

C14H28ClN7O3 — CID 44577031

IUPAC2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride
SMILESCOCCNc1cc(OCCN(C)C)nc(OCCN=C(N)N)n1.Cl
InChIInChI=1S/C14H27N7O3.ClH/c1-21(2)6-9-23-12-10-11(17-4-7-22-3)19-14(20-12)24-8-5-18-13(15)16;/h10H,4-9H2,1-3H3,(H4,15,16,18)(H,17,19,20);1H
InChIKeyITVBOZHAUGAVQU-UHFFFAOYSA-N
MW377.88 g/mol
LogP-0.45
Rot. Bonds12

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

2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride (PubChem CID 44577031) has the molecular formula C14H28ClN7O3 and a molecular weight of 377.88 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride
PubChem CID44577031
Molecular FormulaC14H28ClN7O3
Molecular Weight377.88 g/mol
Exact Mass377.19
IUPAC Name2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride
SMILESCOCCNc1cc(OCCN(C)C)nc(OCCN=C(N)N)n1.Cl
InChIInChI=1S/C14H27N7O3.ClH/c1-21(2)6-9-23-12-10-11(17-4-7-22-3)19-14(20-12)24-8-5-18-13(15)16;/h10H,4-9H2,1-3H3,(H4,15,16,18)(H,17,19,20);1H
InChIKeyITVBOZHAUGAVQU-UHFFFAOYSA-N
XLogP-0.45
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 5-0.45
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-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride?
The IUPAC name of 2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride (CID 44577031) is 2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride?
The canonical SMILES for 2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride is COCCNc1cc(OCCN(C)C)nc(OCCN=C(N)N)n1.Cl.
What is the InChIKey of 2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride?
The InChIKey is ITVBOZHAUGAVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7O3.ClH/c1-21(2)6-9-23-12-10-11(17-4-7-22-3)19-14(20-12)24-8-5-18-13(15)16;/h10H,4-9H2,1-3H3,(H4,15,16,18)(H,17,19,20);1H.
What are the key properties of 2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride?
2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride has a molecular weight of 377.88 g/mol, XLogP of -0.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride is sourced from PubChem (CID 44577031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).