2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine

C23H34N8O2 — CID 91419611

IUPAC2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine
SMILESCC(CNCCNc1ccc([N+](=O)[O-])cc1)Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C23H34N8O2/c1-18(17-24-10-11-25-19-6-8-20(9-7-19)31(32)33)26-21-16-22(29-12-2-3-13-29)28-23(27-21)30-14-4-5-15-30/h6-9,16,18,24-25H,2-5,10-15,17H2,1H3,(H,26,27,28)
InChIKeyUMLXNBDMDXOQPG-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.09
Rot. Bonds11

About 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine

2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine (PubChem CID 91419611) has the molecular formula C23H34N8O2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine
PubChem CID91419611
Molecular FormulaC23H34N8O2
Molecular Weight454.58 g/mol
Exact Mass454.28
IUPAC Name2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine
SMILESCC(CNCCNc1ccc([N+](=O)[O-])cc1)Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C23H34N8O2/c1-18(17-24-10-11-25-19-6-8-20(9-7-19)31(32)33)26-21-16-22(29-12-2-3-13-29)28-23(27-21)30-14-4-5-15-30/h6-9,16,18,24-25H,2-5,10-15,17H2,1H3,(H,26,27,28)
InChIKeyUMLXNBDMDXOQPG-UHFFFAOYSA-N
XLogP3.09
TPSA111.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.09
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine?
The IUPAC name of 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine (CID 91419611) is 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine.
What is the SMILES notation for 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine?
The canonical SMILES for 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine is CC(CNCCNc1ccc([N+](=O)[O-])cc1)Nc1cc(N2CCCC2)nc(N2CCCC2)n1.
What is the InChIKey of 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine?
The InChIKey is UMLXNBDMDXOQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O2/c1-18(17-24-10-11-25-19-6-8-20(9-7-19)31(32)33)26-21-16-22(29-12-2-3-13-29)28-23(27-21)30-14-4-5-15-30/h6-9,16,18,24-25H,2-5,10-15,17H2,1H3,(H,26,27,28).
What are the key properties of 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine?
2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine has a molecular weight of 454.58 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-1-N-[2-(4-nitroanilino)ethyl]propane-1,2-diamine is sourced from PubChem (CID 91419611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).