N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine

C12H11BrIN3 — CID 66340839

IUPACN-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCN(Cc1ccc(Br)cc1)c1ncncc1I
InChIInChI=1S/C12H11BrIN3/c1-17(12-11(14)6-15-8-16-12)7-9-2-4-10(13)5-3-9/h2-6,8H,7H2,1H3
InChIKeyPBASFKONPLBFPM-UHFFFAOYSA-N
MW404.05 g/mol
LogP3.48
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine

N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 66340839) has the molecular formula C12H11BrIN3 and a molecular weight of 404.05 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine
PubChem CID66340839
Molecular FormulaC12H11BrIN3
Molecular Weight404.05 g/mol
Exact Mass402.92
IUPAC NameN-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCN(Cc1ccc(Br)cc1)c1ncncc1I
InChIInChI=1S/C12H11BrIN3/c1-17(12-11(14)6-15-8-16-12)7-9-2-4-10(13)5-3-9/h2-6,8H,7H2,1H3
InChIKeyPBASFKONPLBFPM-UHFFFAOYSA-N
XLogP3.48
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine (CID 66340839) is N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine is CN(Cc1ccc(Br)cc1)c1ncncc1I.
What is the InChIKey of N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is PBASFKONPLBFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3/c1-17(12-11(14)6-15-8-16-12)7-9-2-4-10(13)5-3-9/h2-6,8H,7H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine?
N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 404.05 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66340839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).