2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride

C19H38ClN7O3 — CID 44577029

IUPAC2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride
SMILESCC(C)OCCCNc1nc(OCCCCN=C(N)N)cc(OCCN(C)C)n1.Cl
InChIInChI=1S/C19H37N7O3.ClH/c1-15(2)27-12-7-9-23-19-24-16(28-11-6-5-8-22-18(20)21)14-17(25-19)29-13-10-26(3)4;/h14-15H,5-13H2,1-4H3,(H4,20,21,22)(H,23,24,25);1H
InChIKeyKIRACHHIWPXGCS-UHFFFAOYSA-N
MW448.01 g/mol
LogP1.50
Rot. Bonds16

About 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride

2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride (PubChem CID 44577029) has the molecular formula C19H38ClN7O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride
PubChem CID44577029
Molecular FormulaC19H38ClN7O3
Molecular Weight448.01 g/mol
Exact Mass447.27
IUPAC Name2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride
SMILESCC(C)OCCCNc1nc(OCCCCN=C(N)N)cc(OCCN(C)C)n1.Cl
InChIInChI=1S/C19H37N7O3.ClH/c1-15(2)27-12-7-9-23-19-24-16(28-11-6-5-8-22-18(20)21)14-17(25-19)29-13-10-26(3)4;/h14-15H,5-13H2,1-4H3,(H4,20,21,22)(H,23,24,25);1H
InChIKeyKIRACHHIWPXGCS-UHFFFAOYSA-N
XLogP1.50
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 51.50
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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Related Compounds

Pyrimidine, 2,4-diamino-6-(2-(dimethylamino)ethoxy)-
CID 202116
Pyrimidine, 2,4-diamino-6-(2-(diethylamino)ethoxy)-
CID 202117
1-(4,6-Dimethoxy-2-pyrimidinyl)-3-(2-methoxyethyl)thiourea
CID 1955478
2-[4-[6-[2-(Dimethylamino)ethoxy]-2-(2-methoxyethylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride
CID 44577027
2-[2-[4-[2-(Dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxyethyl]guanidine;hydrochloride
CID 44577031
2-[3-[4-[2-(Dimethylamino)ethoxy]-6-(2-methoxyethylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
CID 44577033
2-[3-[4-[2-(Dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
CID 44577057
2-[2-[2-(dimethylamino)ethoxy]-6-ethoxypyrimidin-4-yl]oxy-N,N-dimethylethanamine
CID 44577413
2-[2-[2-(dimethylamino)ethoxy]-6-propan-2-yloxypyrimidin-4-yl]oxy-N,N-dimethylethanamine
CID 44577414
N-(2-methoxyethyl)-2,6-di(propan-2-yloxy)pyrimidin-4-amine
CID 44577415
6-ethoxy-4-N,4-N-dimethyl-2-N-(3-propan-2-yloxypropyl)pyrimidine-2,4-diamine
CID 44577416
4-[2-(dimethylamino)ethoxy]-6-ethoxy-N-(3-propan-2-yloxypropyl)pyrimidin-2-amine
CID 44577417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride?
The IUPAC name of 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride (CID 44577029) is 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride is CC(C)OCCCNc1nc(OCCCCN=C(N)N)cc(OCCN(C)C)n1.Cl.
What is the InChIKey of 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride?
The InChIKey is KIRACHHIWPXGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O3.ClH/c1-15(2)27-12-7-9-23-19-24-16(28-11-6-5-8-22-18(20)21)14-17(25-19)29-13-10-26(3)4;/h14-15H,5-13H2,1-4H3,(H4,20,21,22)(H,23,24,25);1H.
What are the key properties of 2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride?
2-[4-[6-[2-(dimethylamino)ethoxy]-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride has a molecular weight of 448.01 g/mol, XLogP of 1.50, 16 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-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]oxybutyl]guanidine;hydrochloride is sourced from PubChem (CID 44577029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).