N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C12H15BrIN3O2 — CID 110918803

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESBrc1cc(CNC2=NCCCN2)cc2c1OCO2.I
InChIInChI=1S/C12H14BrN3O2.HI/c13-9-4-8(5-10-11(9)18-7-17-10)6-16-12-14-2-1-3-15-12;/h4-5H,1-3,6-7H2,(H2,14,15,16);1H
InChIKeyHVIUTFAUYTVASJ-UHFFFAOYSA-N
MW440.08 g/mol
LogP2.23
Rot. Bonds2

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 110918803) has the molecular formula C12H15BrIN3O2 and a molecular weight of 440.08 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID110918803
Molecular FormulaC12H15BrIN3O2
Molecular Weight440.08 g/mol
Exact Mass438.94
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESBrc1cc(CNC2=NCCCN2)cc2c1OCO2.I
InChIInChI=1S/C12H14BrN3O2.HI/c13-9-4-8(5-10-11(9)18-7-17-10)6-16-12-14-2-1-3-15-12;/h4-5H,1-3,6-7H2,(H2,14,15,16);1H
InChIKeyHVIUTFAUYTVASJ-UHFFFAOYSA-N
XLogP2.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.08
LogP ≤ 52.23
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-[(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
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile
CID 133284268
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033069
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine
CID 54921374
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine
CID 47078601
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 110918803) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is Brc1cc(CNC2=NCCCN2)cc2c1OCO2.I.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is HVIUTFAUYTVASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2.HI/c13-9-4-8(5-10-11(9)18-7-17-10)6-16-12-14-2-1-3-15-12;/h4-5H,1-3,6-7H2,(H2,14,15,16);1H.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 440.08 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 110918803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).