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

C11H14BrFIN3 — CID 119112950

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESFc1ccc(CNC2=NCCCN2)c(Br)c1.I
InChIInChI=1S/C11H13BrFN3.HI/c12-10-6-9(13)3-2-8(10)7-16-11-14-4-1-5-15-11;/h2-3,6H,1,4-5,7H2,(H2,14,15,16);1H
InChIKeyCSIONDZLUSWCHP-UHFFFAOYSA-N
MW414.06 g/mol
LogP2.65
Rot. Bonds2

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

N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 119112950) has the molecular formula C11H14BrFIN3 and a molecular weight of 414.06 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID119112950
Molecular FormulaC11H14BrFIN3
Molecular Weight414.06 g/mol
Exact Mass412.94
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESFc1ccc(CNC2=NCCCN2)c(Br)c1.I
InChIInChI=1S/C11H13BrFN3.HI/c12-10-6-9(13)3-2-8(10)7-16-11-14-4-1-5-15-11;/h2-3,6H,1,4-5,7H2,(H2,14,15,16);1H
InChIKeyCSIONDZLUSWCHP-UHFFFAOYSA-N
XLogP2.65
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.06
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112951
N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112857
N-[2-(2,5-difluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111573054
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918572
N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918871
N-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112725
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918803
N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914207
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917962
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111414845
N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111465916
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112673

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 119112950) is N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is Fc1ccc(CNC2=NCCCN2)c(Br)c1.I.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is CSIONDZLUSWCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3.HI/c12-10-6-9(13)3-2-8(10)7-16-11-14-4-1-5-15-11;/h2-3,6H,1,4-5,7H2,(H2,14,15,16);1H.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 414.06 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 119112950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).