2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide

C27H27N7O3 — CID 3706918

IUPAC2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
SMILESO=C(CNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])Nc1ccc2ccccc2c1
InChIInChI=1S/C27H27N7O3/c35-24(31-23-11-10-21-8-4-5-9-22(21)16-23)17-28-26-25(34(36)37)27(30-19-29-26)33-14-12-32(13-15-33)18-20-6-2-1-3-7-20/h1-11,16,19H,12-15,17-18H2,(H,31,35)(H,28,29,30)
InChIKeyKCMUWHPSIDSECK-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.91
Rot. Bonds8

About 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide

2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide (PubChem CID 3706918) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
PubChem CID3706918
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
SMILESO=C(CNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])Nc1ccc2ccccc2c1
InChIInChI=1S/C27H27N7O3/c35-24(31-23-11-10-21-8-4-5-9-22(21)16-23)17-28-26-25(34(36)37)27(30-19-29-26)33-14-12-32(13-15-33)18-20-6-2-1-3-7-20/h1-11,16,19H,12-15,17-18H2,(H,31,35)(H,28,29,30)
InChIKeyKCMUWHPSIDSECK-UHFFFAOYSA-N
XLogP3.91
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.91
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

2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
CID 3569299
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
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
benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate
CID 3711619
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23491273
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 3336142
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116
6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
CID 23491326
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531857

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide?
The IUPAC name of 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide (CID 3706918) is 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide.
What is the SMILES notation for 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide?
The canonical SMILES for 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide is O=C(CNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])Nc1ccc2ccccc2c1.
What is the InChIKey of 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide?
The InChIKey is KCMUWHPSIDSECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c35-24(31-23-11-10-21-8-4-5-9-22(21)16-23)17-28-26-25(34(36)37)27(30-19-29-26)33-14-12-32(13-15-33)18-20-6-2-1-3-7-20/h1-11,16,19H,12-15,17-18H2,(H,31,35)(H,28,29,30).
What are the key properties of 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide?
2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide has a molecular weight of 497.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 3706918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).