4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine

C13H15BrClN5 — CID 134511930

IUPAC4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(Br)cc2)ncc1Cl
InChIInChI=1S/C13H15BrClN5/c14-9-2-4-10(5-3-9)19-13-18-8-11(15)12(20-13)17-7-1-6-16/h2-5,8H,1,6-7,16H2,(H2,17,18,19,20)
InChIKeyCUGHJABOPLILMY-UHFFFAOYSA-N
MW356.66 g/mol
LogP3.40
Rot. Bonds6

About 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine

4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine (PubChem CID 134511930) has the molecular formula C13H15BrClN5 and a molecular weight of 356.66 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine
PubChem CID134511930
Molecular FormulaC13H15BrClN5
Molecular Weight356.66 g/mol
Exact Mass355.02
IUPAC Name4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(Br)cc2)ncc1Cl
InChIInChI=1S/C13H15BrClN5/c14-9-2-4-10(5-3-9)19-13-18-8-11(15)12(20-13)17-7-1-6-16/h2-5,8H,1,6-7,16H2,(H2,17,18,19,20)
InChIKeyCUGHJABOPLILMY-UHFFFAOYSA-N
XLogP3.40
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine 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 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine (CID 134511930) is 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc(Br)cc2)ncc1Cl.
What is the InChIKey of 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine?
The InChIKey is CUGHJABOPLILMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN5/c14-9-2-4-10(5-3-9)19-13-18-8-11(15)12(20-13)17-7-1-6-16/h2-5,8H,1,6-7,16H2,(H2,17,18,19,20).
What are the key properties of 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine has a molecular weight of 356.66 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-2-N-(4-bromophenyl)-5-chloropyrimidine-2,4-diamine is sourced from PubChem (CID 134511930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).