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

C12H16BrFIN3 — CID 110918871

IUPACN-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESFc1ccc(Br)cc1CCNC1=NCCCN1.I
InChIInChI=1S/C12H15BrFN3.HI/c13-10-2-3-11(14)9(8-10)4-7-17-12-15-5-1-6-16-12;/h2-3,8H,1,4-7H2,(H2,15,16,17);1H
InChIKeyNEKXZQUOSYMULE-UHFFFAOYSA-N
MW428.09 g/mol
LogP2.69
Rot. Bonds3

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

N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 110918871) has the molecular formula C12H16BrFIN3 and a molecular weight of 428.09 g/mol. Its IUPAC name is N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID110918871
Molecular FormulaC12H16BrFIN3
Molecular Weight428.09 g/mol
Exact Mass426.96
IUPAC NameN-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESFc1ccc(Br)cc1CCNC1=NCCCN1.I
InChIInChI=1S/C12H15BrFN3.HI/c13-10-2-3-11(14)9(8-10)4-7-17-12-15-5-1-6-16-12;/h2-3,8H,1,4-7H2,(H2,15,16,17);1H
InChIKeyNEKXZQUOSYMULE-UHFFFAOYSA-N
XLogP2.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.09
LogP ≤ 52.69
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-(2,5-difluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111573054
N-[2-(4-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914117
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111465508
N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166241763
N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110029303
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112950
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112951
N-(2-naphthalen-1-ylethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915371
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111414845
N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119138331
N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
3-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrazine-2-carbonitrile
CID 133284298

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 110918871) is N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is Fc1ccc(Br)cc1CCNC1=NCCCN1.I.
What is the InChIKey of N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is NEKXZQUOSYMULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3.HI/c13-10-2-3-11(14)9(8-10)4-7-17-12-15-5-1-6-16-12;/h2-3,8H,1,4-7H2,(H2,15,16,17);1H.
What are the key properties of N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 428.09 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 110918871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).