2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride

C15H30ClN7O3 — CID 44577033

IUPAC2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
SMILESCOCCNc1cc(OCCN(C)C)nc(OCCCN=C(N)N)n1.Cl
InChIInChI=1S/C15H29N7O3.ClH/c1-22(2)7-10-24-13-11-12(18-6-9-23-3)20-15(21-13)25-8-4-5-19-14(16)17;/h11H,4-10H2,1-3H3,(H4,16,17,19)(H,18,20,21);1H
InChIKeyPPVIFWYECKYQEB-UHFFFAOYSA-N
MW391.90 g/mol
LogP-0.06
Rot. Bonds13

About 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride

2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride (PubChem CID 44577033) has the molecular formula C15H30ClN7O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
PubChem CID44577033
Molecular FormulaC15H30ClN7O3
Molecular Weight391.90 g/mol
Exact Mass391.21
IUPAC Name2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
SMILESCOCCNc1cc(OCCN(C)C)nc(OCCCN=C(N)N)n1.Cl
InChIInChI=1S/C15H29N7O3.ClH/c1-22(2)7-10-24-13-11-12(18-6-9-23-3)20-15(21-13)25-8-4-5-19-14(16)17;/h11H,4-10H2,1-3H3,(H4,16,17,19)(H,18,20,21);1H
InChIKeyPPVIFWYECKYQEB-UHFFFAOYSA-N
XLogP-0.06
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 5-0.06
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-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride?
The IUPAC name of 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride (CID 44577033) is 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride?
The canonical SMILES for 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride is COCCNc1cc(OCCN(C)C)nc(OCCCN=C(N)N)n1.Cl.
What is the InChIKey of 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride?
The InChIKey is PPVIFWYECKYQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N7O3.ClH/c1-22(2)7-10-24-13-11-12(18-6-9-23-3)20-15(21-13)25-8-4-5-19-14(16)17;/h11H,4-10H2,1-3H3,(H4,16,17,19)(H,18,20,21);1H.
What are the key properties of 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride?
2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of -0.06, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride is sourced from PubChem (CID 44577033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).