N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine

C26H33N7O2 — CID 3336142

IUPACN-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
SMILESCCN(CCNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1cccc(C)c1
InChIInChI=1S/C26H33N7O2/c1-3-31(23-11-7-8-21(2)18-23)13-12-27-25-24(33(34)35)26(29-20-28-25)32-16-14-30(15-17-32)19-22-9-5-4-6-10-22/h4-11,18,20H,3,12-17,19H2,1-2H3,(H,27,28,29)
InChIKeyHTYNYCODUOYVOO-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.95
Rot. Bonds10

About N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine

N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine (PubChem CID 3336142) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
PubChem CID3336142
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC NameN-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
SMILESCCN(CCNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1cccc(C)c1
InChIInChI=1S/C26H33N7O2/c1-3-31(23-11-7-8-21(2)18-23)13-12-27-25-24(33(34)35)26(29-20-28-25)32-16-14-30(15-17-32)19-22-9-5-4-6-10-22/h4-11,18,20H,3,12-17,19H2,1-2H3,(H,27,28,29)
InChIKeyHTYNYCODUOYVOO-UHFFFAOYSA-N
XLogP3.95
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
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

6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
benzyl 5-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate
CID 3711619
2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
CID 3706918
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
6-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)-5-nitro-N-propylpyrimidin-4-amine
CID 3747252
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-(2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 3561814
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
CID 3738330
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine (CID 3336142) is N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine is CCN(CCNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1cccc(C)c1.
What is the InChIKey of N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine?
The InChIKey is HTYNYCODUOYVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-3-31(23-11-7-8-21(2)18-23)13-12-27-25-24(33(34)35)26(29-20-28-25)32-16-14-30(15-17-32)19-22-9-5-4-6-10-22/h4-11,18,20H,3,12-17,19H2,1-2H3,(H,27,28,29).
What are the key properties of N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine?
N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine has a molecular weight of 475.60 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 3336142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).