6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine

C23H26N6O2 — CID 23484801

IUPAC6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C23H26N6O2/c1-17-8-9-20(14-18(17)2)26-22-21(29(30)31)23(25-16-24-22)28-12-10-27(11-13-28)15-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,25,26)
InChIKeyOAKBRRJZLWPLMN-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.07
Rot. Bonds6

About 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine

6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23484801) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
PubChem CID23484801
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C23H26N6O2/c1-17-8-9-20(14-18(17)2)26-22-21(29(30)31)23(25-16-24-22)28-12-10-27(11-13-28)15-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,25,26)
InChIKeyOAKBRRJZLWPLMN-UHFFFAOYSA-N
XLogP4.07
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.07
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

N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484797
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531857
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
CID 3706918
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
CID 23491326
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22531978

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine (CID 23484801) is 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine is Cc1ccc(Nc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is OAKBRRJZLWPLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-17-8-9-20(14-18(17)2)26-22-21(29(30)31)23(25-16-24-22)28-12-10-27(11-13-28)15-19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,24,25,26).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 418.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23484801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).