N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C13H17BrIN3 — CID 120671107

IUPACN-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESBrc1ccc([C@@H]2C[C@H]2NC2=NCCCN2)cc1.I
InChIInChI=1S/C13H16BrN3.HI/c14-10-4-2-9(3-5-10)11-8-12(11)17-13-15-6-1-7-16-13;/h2-5,11-12H,1,6-8H2,(H2,15,16,17);1H/t11-,12+;/m0./s1
InChIKeyKLNDEVUMBDWPSJ-ZVWHLABXSA-N
MW422.11 g/mol
LogP2.86
Rot. Bonds2

About N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 120671107) has the molecular formula C13H17BrIN3 and a molecular weight of 422.11 g/mol. Its IUPAC name is N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID120671107
Molecular FormulaC13H17BrIN3
Molecular Weight422.11 g/mol
Exact Mass420.97
IUPAC NameN-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESBrc1ccc([C@@H]2C[C@H]2NC2=NCCCN2)cc1.I
InChIInChI=1S/C13H16BrN3.HI/c14-10-4-2-9(3-5-10)11-8-12(11)17-13-15-6-1-7-16-13;/h2-5,11-12H,1,6-8H2,(H2,15,16,17);1H/t11-,12+;/m0./s1
InChIKeyKLNDEVUMBDWPSJ-ZVWHLABXSA-N
XLogP2.86
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.11
LogP ≤ 52.86
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-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120671121
N-[(1R,2S)-2-phenylcyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 120665878
N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 120665870
N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 120671120
N-[2-(3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916658
N-(4-bromophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 131012420
N-[(1R,2S)-2-naphthalen-1-ylcyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 120665872
N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 14063729
N-(2-cyclohexylcyclopropyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 86777911
N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918030
N-(2,2-dimethylcyclopropyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 130914659
N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918871

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 120671107) is N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is Brc1ccc([C@@H]2C[C@H]2NC2=NCCCN2)cc1.I.
What is the InChIKey of N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is KLNDEVUMBDWPSJ-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H16BrN3.HI/c14-10-4-2-9(3-5-10)11-8-12(11)17-13-15-6-1-7-16-13;/h2-5,11-12H,1,6-8H2,(H2,15,16,17);1H/t11-,12+;/m0./s1.
What are the key properties of N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 422.11 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 120671107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).