N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine

C12H13BrN4 — CID 66319954

IUPACN-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine
SMILESCN(Cc1ccc(N)cc1)c1ncncc1Br
InChIInChI=1S/C12H13BrN4/c1-17(12-11(13)6-15-8-16-12)7-9-2-4-10(14)5-3-9/h2-6,8H,7,14H2,1H3
InChIKeyKFTKVGHMSVWRBU-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.46
Rot. Bonds3

About N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine

N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine (PubChem CID 66319954) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine
PubChem CID66319954
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC NameN-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine
SMILESCN(Cc1ccc(N)cc1)c1ncncc1Br
InChIInChI=1S/C12H13BrN4/c1-17(12-11(13)6-15-8-16-12)7-9-2-4-10(14)5-3-9/h2-6,8H,7,14H2,1H3
InChIKeyKFTKVGHMSVWRBU-UHFFFAOYSA-N
XLogP2.46
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine (CID 66319954) is N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine is CN(Cc1ccc(N)cc1)c1ncncc1Br.
What is the InChIKey of N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine?
The InChIKey is KFTKVGHMSVWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c1-17(12-11(13)6-15-8-16-12)7-9-2-4-10(14)5-3-9/h2-6,8H,7,14H2,1H3.
What are the key properties of N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine?
N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine has a molecular weight of 293.17 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66319954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).