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

C16H23FIN3O — CID 119112962

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESFc1ccc(C2(CNC3=NCCCN3)CCOCC2)cc1.I
InChIInChI=1S/C16H22FN3O.HI/c17-14-4-2-13(3-5-14)16(6-10-21-11-7-16)12-20-15-18-8-1-9-19-15;/h2-5H,1,6-12H2,(H2,18,19,20);1H
InChIKeyNRFPTQADYYQDAM-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.43
Rot. Bonds3

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

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 119112962) has the molecular formula C16H23FIN3O and a molecular weight of 419.28 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID119112962
Molecular FormulaC16H23FIN3O
Molecular Weight419.28 g/mol
Exact Mass419.09
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESFc1ccc(C2(CNC3=NCCCN3)CCOCC2)cc1.I
InChIInChI=1S/C16H22FN3O.HI/c17-14-4-2-13(3-5-14)16(6-10-21-11-7-16)12-20-15-18-8-1-9-19-15;/h2-5H,1,6-12H2,(H2,18,19,20);1H
InChIKeyNRFPTQADYYQDAM-UHFFFAOYSA-N
XLogP2.43
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-fluorophenyl)cyclohexyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918202
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918345
N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918030
N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918334
N-[2-(4-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914117
N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166241763
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112950
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-morpholin-3-ylcyclopentan-1-amine;hydrochloride
CID 120914474
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112951
1-(2,5-difluorophenyl)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]methanamine
CID 86843098
1-(2,4-difluorophenyl)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]methanamine
CID 86843102
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-(4-methylphenyl)tetrazol-5-amine
CID 60570019

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 119112962) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is Fc1ccc(C2(CNC3=NCCCN3)CCOCC2)cc1.I.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is NRFPTQADYYQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O.HI/c17-14-4-2-13(3-5-14)16(6-10-21-11-7-16)12-20-15-18-8-1-9-19-15;/h2-5H,1,6-12H2,(H2,18,19,20);1H.
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 419.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 119112962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).