6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine

C21H28ClN7O2 — CID 23491004

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H28ClN7O2/c22-17-5-4-6-18(15-17)27-11-13-28(14-12-27)21-19(29(30)31)20(24-16-25-21)23-7-10-26-8-2-1-3-9-26/h4-6,15-16H,1-3,7-14H2,(H,23,24,25)
InChIKeyLUKOSQPRVDXHIK-UHFFFAOYSA-N
MW445.96 g/mol
LogP3.26
Rot. Bonds7

About 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine

6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine (PubChem CID 23491004) has the molecular formula C21H28ClN7O2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
PubChem CID23491004
Molecular FormulaC21H28ClN7O2
Molecular Weight445.96 g/mol
Exact Mass445.20
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H28ClN7O2/c22-17-5-4-6-18(15-17)27-11-13-28(14-12-27)21-19(29(30)31)20(24-16-25-21)23-7-10-26-8-2-1-3-9-26/h4-6,15-16H,1-3,7-14H2,(H,23,24,25)
InChIKeyLUKOSQPRVDXHIK-UHFFFAOYSA-N
XLogP3.26
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490582
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 23491131
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
1-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23491009
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23491144
N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23481027
4-N-[(4-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526075
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526145
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine (CID 23491004) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCCN2CCCCC2)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine?
The InChIKey is LUKOSQPRVDXHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O2/c22-17-5-4-6-18(15-17)27-11-13-28(14-12-27)21-19(29(30)31)20(24-16-25-21)23-7-10-26-8-2-1-3-9-26/h4-6,15-16H,1-3,7-14H2,(H,23,24,25).
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine?
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine has a molecular weight of 445.96 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 23491004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).