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

C18H36ClN7O3 — CID 44577057

IUPAC2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
SMILESCC(C)OCCCNc1cc(OCCN(C)C)nc(OCCCN=C(N)N)n1.Cl
InChIInChI=1S/C18H35N7O3.ClH/c1-14(2)26-10-5-7-21-15-13-16(27-12-9-25(3)4)24-18(23-15)28-11-6-8-22-17(19)20;/h13-14H,5-12H2,1-4H3,(H4,19,20,22)(H,21,23,24);1H
InChIKeyLBBZZSXGQPIOKC-UHFFFAOYSA-N
MW433.99 g/mol
LogP1.11
Rot. Bonds15

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

2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride (PubChem CID 44577057) has the molecular formula C18H36ClN7O3 and a molecular weight of 433.99 g/mol. Its IUPAC name is 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
PubChem CID44577057
Molecular FormulaC18H36ClN7O3
Molecular Weight433.99 g/mol
Exact Mass433.26
IUPAC Name2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride
SMILESCC(C)OCCCNc1cc(OCCN(C)C)nc(OCCCN=C(N)N)n1.Cl
InChIInChI=1S/C18H35N7O3.ClH/c1-14(2)26-10-5-7-21-15-13-16(27-12-9-25(3)4)24-18(23-15)28-11-6-8-22-17(19)20;/h13-14H,5-12H2,1-4H3,(H4,19,20,22)(H,21,23,24);1H
InChIKeyLBBZZSXGQPIOKC-UHFFFAOYSA-N
XLogP1.11
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 51.11
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-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride?
The IUPAC name of 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride (CID 44577057) is 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride?
The canonical SMILES for 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride is CC(C)OCCCNc1cc(OCCN(C)C)nc(OCCCN=C(N)N)n1.Cl.
What is the InChIKey of 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride?
The InChIKey is LBBZZSXGQPIOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O3.ClH/c1-14(2)26-10-5-7-21-15-13-16(27-12-9-25(3)4)24-18(23-15)28-11-6-8-22-17(19)20;/h13-14H,5-12H2,1-4H3,(H4,19,20,22)(H,21,23,24);1H.
What are the key properties of 2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride?
2-[3-[4-[2-(dimethylamino)ethoxy]-6-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride has a molecular weight of 433.99 g/mol, XLogP of 1.11, 15 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-(3-propan-2-yloxypropylamino)pyrimidin-2-yl]oxypropyl]guanidine;hydrochloride is sourced from PubChem (CID 44577057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).