6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

C20H28N8O2 — CID 23491185

IUPAC6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(Nc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H28N8O2/c1-24-7-13-27(14-8-24)23-19-18(28(29)30)20(22-16-21-19)26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,21,22,23)
InChIKeyCCOCJUMVXLMDRM-UHFFFAOYSA-N
MW412.50 g/mol
LogP1.28
Rot. Bonds6

About 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23491185) has the molecular formula C20H28N8O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23491185
Molecular FormulaC20H28N8O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(Nc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H28N8O2/c1-24-7-13-27(14-8-24)23-19-18(28(29)30)20(22-16-21-19)26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,21,22,23)
InChIKeyCCOCJUMVXLMDRM-UHFFFAOYSA-N
XLogP1.28
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
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
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
CID 3738330
6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
CID 23491326
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 3336142
benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate
CID 3711619

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (CID 23491185) is 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is CN1CCN(Nc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is CCOCJUMVXLMDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O2/c1-24-7-13-27(14-8-24)23-19-18(28(29)30)20(22-16-21-19)26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,21,22,23).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 412.50 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).