4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine

C24H21ClFN5 — CID 19136455

IUPAC4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H21ClFN5/c25-20-13-19(11-12-21(20)26)30-23-22(27)24(29-16-28-23)31(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,16H,14-15,27H2,(H,28,29,30)
InChIKeyWKQCUXYYGHCOCC-UHFFFAOYSA-N
MW433.92 g/mol
LogP5.80
Rot. Bonds7

About 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine

4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 19136455) has the molecular formula C24H21ClFN5 and a molecular weight of 433.92 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
PubChem CID19136455
Molecular FormulaC24H21ClFN5
Molecular Weight433.92 g/mol
Exact Mass433.15
IUPAC Name4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(F)c(Cl)c2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H21ClFN5/c25-20-13-19(11-12-21(20)26)30-23-22(27)24(29-16-28-23)31(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,16H,14-15,27H2,(H,28,29,30)
InChIKeyWKQCUXYYGHCOCC-UHFFFAOYSA-N
XLogP5.80
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine with MolForge

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

Launch Full Analysis

Related Compounds

6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830
4-N,4-N-dibenzyl-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 22547775
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153095
4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 19139861
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
4-N-(3-chloro-4-fluorophenyl)-6-phenylsulfanylpyrimidine-4,5-diamine
CID 19149738
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153096
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959
4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 141395582
6-N-(3-chloro-4-fluorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485
4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152905

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine (CID 19136455) is 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(F)c(Cl)c2)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is WKQCUXYYGHCOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5/c25-20-13-19(11-12-21(20)26)30-23-22(27)24(29-16-28-23)31(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,16H,14-15,27H2,(H,28,29,30).
What are the key properties of 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 433.92 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19136455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).