4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine

C22H25ClN6 — CID 22539526

IUPAC4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine
SMILESCN(Cc1ccccc1)c1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1N
InChIInChI=1S/C22H25ClN6/c1-27(15-17-6-3-2-4-7-17)21-20(24)22(26-16-25-21)29-12-10-28(11-13-29)19-9-5-8-18(23)14-19/h2-9,14,16H,10-13,15,24H2,1H3
InChIKeyZYXRTPAAVKTUAJ-UHFFFAOYSA-N
MW408.94 g/mol
LogP3.68
Rot. Bonds5

About 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine

4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine (PubChem CID 22539526) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine
PubChem CID22539526
Molecular FormulaC22H25ClN6
Molecular Weight408.94 g/mol
Exact Mass408.18
IUPAC Name4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine
SMILESCN(Cc1ccccc1)c1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1N
InChIInChI=1S/C22H25ClN6/c1-27(15-17-6-3-2-4-7-17)21-20(24)22(26-16-25-21)29-12-10-28(11-13-29)19-9-5-8-18(23)14-19/h2-9,14,16H,10-13,15,24H2,1H3
InChIKeyZYXRTPAAVKTUAJ-UHFFFAOYSA-N
XLogP3.68
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine
CID 22539519
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19136143
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 19138163
6-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19136894
1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19139209
4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
4-N-benzyl-6-(2,3-dihydroindol-1-yl)-4-N-methylpyrimidine-4,5-diamine
CID 22539480
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 108518852
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19139127
6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine
CID 19136335
4-N,4-N-dibenzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19136465
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19139156

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine (CID 22539526) is 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine is CN(Cc1ccccc1)c1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1N.
What is the InChIKey of 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine?
The InChIKey is ZYXRTPAAVKTUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-27(15-17-6-3-2-4-7-17)21-20(24)22(26-16-25-21)29-12-10-28(11-13-29)19-9-5-8-18(23)14-19/h2-9,14,16H,10-13,15,24H2,1H3.
What are the key properties of 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine?
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine has a molecular weight of 408.94 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 22539526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).