N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C18H28IN3O2 — CID 110918345

IUPACN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCCOc1ccc(C2(CNC3=NCCCN3)CCOCC2)cc1.I
InChIInChI=1S/C18H27N3O2.HI/c1-2-23-16-6-4-15(5-7-16)18(8-12-22-13-9-18)14-21-17-19-10-3-11-20-17;/h4-7H,2-3,8-14H2,1H3,(H2,19,20,21);1H
InChIKeySOXQGKZWVVSYBX-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.69
Rot. Bonds5

About N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 110918345) has the molecular formula C18H28IN3O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID110918345
Molecular FormulaC18H28IN3O2
Molecular Weight445.35 g/mol
Exact Mass445.12
IUPAC NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCCOc1ccc(C2(CNC3=NCCCN3)CCOCC2)cc1.I
InChIInChI=1S/C18H27N3O2.HI/c1-2-23-16-6-4-15(5-7-16)18(8-12-22-13-9-18)14-21-17-19-10-3-11-20-17;/h4-7H,2-3,8-14H2,1H3,(H2,19,20,21);1H
InChIKeySOXQGKZWVVSYBX-UHFFFAOYSA-N
XLogP2.69
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112962
N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918334
N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918030
N-[[1-(4-fluorophenyl)cyclohexyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918202
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methylamino]pyridine-3-sulfonamide
CID 139000511
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine
CID 133272534
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 138999432
4-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451467
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide;hydrochloride
CID 119303754
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119749600
5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685263

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 110918345) is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is CCOc1ccc(C2(CNC3=NCCCN3)CCOCC2)cc1.I.
What is the InChIKey of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is SOXQGKZWVVSYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.HI/c1-2-23-16-6-4-15(5-7-16)18(8-12-22-13-9-18)14-21-17-19-10-3-11-20-17;/h4-7H,2-3,8-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 110918345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).