6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine

C28H27ClN6O2 — CID 23491599

IUPAC6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27ClN6O2/c29-24-13-11-21(12-14-24)19-30-27-26(35(36)37)28(32-20-31-27)34-17-15-33(16-18-34)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,20,25H,15-19H2,(H,30,31,32)
InChIKeyAXWOMXPIIUXSLM-UHFFFAOYSA-N
MW515.02 g/mol
LogP5.56
Rot. Bonds8

About 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine

6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 23491599) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID23491599
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC Name6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27ClN6O2/c29-24-13-11-21(12-14-24)19-30-27-26(35(36)37)28(32-20-31-27)34-17-15-33(16-18-34)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,20,25H,15-19H2,(H,30,31,32)
InChIKeyAXWOMXPIIUXSLM-UHFFFAOYSA-N
XLogP5.56
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
6-(4-benzhydrylpiperazin-1-yl)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481939
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534942
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491653
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534661
N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23481027
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654
1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 69377070

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine (CID 23491599) is 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccc(Cl)cc2)ncnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is AXWOMXPIIUXSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c29-24-13-11-21(12-14-24)19-30-27-26(35(36)37)28(32-20-31-27)34-17-15-33(16-18-34)25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,20,25H,15-19H2,(H,30,31,32).
What are the key properties of 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine?
6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 515.02 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).