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

C23H32ClN7O2 — CID 23491020

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
SMILESCC1(C)CC(Nc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C23H32ClN7O2/c1-22(2)13-17(14-23(3,4)28-22)27-20-19(31(32)33)21(26-15-25-20)30-10-8-29(9-11-30)18-7-5-6-16(24)12-18/h5-7,12,15,17,28H,8-11,13-14H2,1-4H3,(H,25,26,27)
InChIKeyZUKCBQJWWRJLAC-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.09
Rot. Bonds5

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

6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine (PubChem CID 23491020) has the molecular formula C23H32ClN7O2 and a molecular weight of 474.01 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
PubChem CID23491020
Molecular FormulaC23H32ClN7O2
Molecular Weight474.01 g/mol
Exact Mass473.23
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
SMILESCC1(C)CC(Nc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C23H32ClN7O2/c1-22(2)13-17(14-23(3,4)28-22)27-20-19(31(32)33)21(26-15-25-20)30-10-8-29(9-11-30)18-7-5-6-16(24)12-18/h5-7,12,15,17,28H,8-11,13-14H2,1-4H3,(H,25,26,27)
InChIKeyZUKCBQJWWRJLAC-UHFFFAOYSA-N
XLogP4.09
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.09
H-Bond Donors ≤ 52
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

6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 23491131
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
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 22528361
ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 23494134
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 23491004
6-(2-ethylpiperidin-1-yl)-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23492439
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 53369682
N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 23491059

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine (CID 23491020) is 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine is CC1(C)CC(Nc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])CC(C)(C)N1.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine?
The InChIKey is ZUKCBQJWWRJLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O2/c1-22(2)13-17(14-23(3,4)28-22)27-20-19(31(32)33)21(26-15-25-20)30-10-8-29(9-11-30)18-7-5-6-16(24)12-18/h5-7,12,15,17,28H,8-11,13-14H2,1-4H3,(H,25,26,27).
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine?
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine has a molecular weight of 474.01 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 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-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 23491020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).