6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine

C21H23ClN6 — CID 19139283

IUPAC6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccccc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN6/c22-17-8-4-5-9-18(17)26-20-19(23)21(25-15-24-20)28-12-10-27(11-13-28)14-16-6-2-1-3-7-16/h1-9,15H,10-14,23H2,(H,24,25,26)
InChIKeyHNTJWSKRYJEVAG-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.78
Rot. Bonds5

About 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine

6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine (PubChem CID 19139283) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
PubChem CID19139283
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccccc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23ClN6/c22-17-8-4-5-9-18(17)26-20-19(23)21(25-15-24-20)28-12-10-27(11-13-28)14-16-6-2-1-3-7-16/h1-9,15H,10-14,23H2,(H,24,25,26)
InChIKeyHNTJWSKRYJEVAG-UHFFFAOYSA-N
XLogP3.78
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine 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

4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
6-(4-benzylpiperazin-1-yl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5-diamine
CID 19139389
4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
6-(4-benzylpiperazin-1-yl)-4-N-(3,4-difluorophenyl)pyrimidine-4,5-diamine
CID 19139365
6-(4-benzylpiperazin-1-yl)-4-N-cyclopentylpyrimidine-4,5-diamine
CID 19139366
6-(4-benzylpiperazin-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19139295
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19147893
6-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19136894
4-N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138421
4-N-(2,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138393
4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22545332
N'-[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19139319

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine (CID 19139283) is 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine is Nc1c(Nc2ccccc2Cl)ncnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
The InChIKey is HNTJWSKRYJEVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c22-17-8-4-5-9-18(17)26-20-19(23)21(25-15-24-20)28-12-10-27(11-13-28)14-16-6-2-1-3-7-16/h1-9,15H,10-14,23H2,(H,24,25,26).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine has a molecular weight of 394.91 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19139283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).