N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C12H18IN3O — CID 75418971

IUPACN-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESI.c1ccc(OCCNC2=NCCCN2)cc1
InChIInChI=1S/C12H17N3O.HI/c1-2-5-11(6-3-1)16-10-9-15-12-13-7-4-8-14-12;/h1-3,5-6H,4,7-10H2,(H2,13,14,15);1H
InChIKeyQIMXHCONNPDMCA-UHFFFAOYSA-N
MW347.20 g/mol
LogP1.62
Rot. Bonds4

About N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 75418971) has the molecular formula C12H18IN3O and a molecular weight of 347.20 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID75418971
Molecular FormulaC12H18IN3O
Molecular Weight347.20 g/mol
Exact Mass347.05
IUPAC NameN-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESI.c1ccc(OCCNC2=NCCCN2)cc1
InChIInChI=1S/C12H17N3O.HI/c1-2-5-11(6-3-1)16-10-9-15-12-13-7-4-8-14-12;/h1-3,5-6H,4,7-10H2,(H2,13,14,15);1H
InChIKeyQIMXHCONNPDMCA-UHFFFAOYSA-N
XLogP1.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 75418971) is N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is I.c1ccc(OCCNC2=NCCCN2)cc1.
What is the InChIKey of N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is QIMXHCONNPDMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.HI/c1-2-5-11(6-3-1)16-10-9-15-12-13-7-4-8-14-12;/h1-3,5-6H,4,7-10H2,(H2,13,14,15);1H.
What are the key properties of N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 347.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 75418971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).