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

C21H23ClN6 — CID 19136143

IUPAC4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccccc2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN6/c22-17-7-4-8-18(13-17)27-9-11-28(12-10-27)21-19(23)20(25-15-26-21)24-14-16-5-2-1-3-6-16/h1-8,13,15H,9-12,14,23H2,(H,24,25,26)
InChIKeyZWUZIHTVCJDRAJ-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.65
Rot. Bonds5

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

4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 19136143) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID19136143
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccccc2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN6/c22-17-7-4-8-18(13-17)27-9-11-28(12-10-27)21-19(23)20(25-15-26-21)24-14-16-5-2-1-3-6-16/h1-8,13,15H,9-12,14,23H2,(H,24,25,26)
InChIKeyZWUZIHTVCJDRAJ-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19139156
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19139127
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine
CID 22539526
4-N-(3-bromophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139169
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 19138163
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19139147
1-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19139209
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19139170
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
CID 22541841
4-N-(2-methoxyethyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138606

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 19136143) is 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine is Nc1c(NCc2ccccc2)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is ZWUZIHTVCJDRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c22-17-7-4-8-18(13-17)27-9-11-28(12-10-27)21-19(23)20(25-15-26-21)24-14-16-5-2-1-3-6-16/h1-8,13,15H,9-12,14,23H2,(H,24,25,26).
What are the key properties of 4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 394.91 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 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]pyrimidine-4,5-diamine is sourced from PubChem (CID 19136143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).