benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate

C27H32N6O4 — CID 3711619

IUPACbenzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate
SMILESO=C(CCCCNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C27H32N6O4/c34-24(37-20-23-11-5-2-6-12-23)13-7-8-14-28-26-25(33(35)36)27(30-21-29-26)32-17-15-31(16-18-32)19-22-9-3-1-4-10-22/h1-6,9-12,21H,7-8,13-20H2,(H,28,29,30)
InChIKeyAKBJPHSAVMYNCJ-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.03
Rot. Bonds12

About benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate

benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate (PubChem CID 3711619) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate
PubChem CID3711619
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Namebenzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate
SMILESO=C(CCCCNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C27H32N6O4/c34-24(37-20-23-11-5-2-6-12-23)13-7-8-14-28-26-25(33(35)36)27(30-21-29-26)32-17-15-31(16-18-32)19-22-9-3-1-4-10-22/h1-6,9-12,21H,7-8,13-20H2,(H,28,29,30)
InChIKeyAKBJPHSAVMYNCJ-UHFFFAOYSA-N
XLogP4.03
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]pentanoate
CID 3465858
methyl 6-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]hexanoate
CID 3859526
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
CID 3706918
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23491273
N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 3336142
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116
tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
CID 3872326

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate?
The IUPAC name of benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate (CID 3711619) is benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate.
What is the SMILES notation for benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate?
The canonical SMILES for benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate is O=C(CCCCNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate?
The InChIKey is AKBJPHSAVMYNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c34-24(37-20-23-11-5-2-6-12-23)13-7-8-14-28-26-25(33(35)36)27(30-21-29-26)32-17-15-31(16-18-32)19-22-9-3-1-4-10-22/h1-6,9-12,21H,7-8,13-20H2,(H,28,29,30).
What are the key properties of benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate?
benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate has a molecular weight of 504.59 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate is sourced from PubChem (CID 3711619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).