N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine

C20H22N6O2 — CID 2956962

IUPACN-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2nc(N3CCCC3)nc3ccccc23)cc1
InChIInChI=1S/C20H22N6O2/c27-26(28)16-9-7-15(8-10-16)21-11-12-22-19-17-5-1-2-6-18(17)23-20(24-19)25-13-3-4-14-25/h1-2,5-10,21H,3-4,11-14H2,(H,22,23,24)
InChIKeyIQVDUMHMUBMWKP-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.66
Rot. Bonds7

About N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine

N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine (PubChem CID 2956962) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine
PubChem CID2956962
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2nc(N3CCCC3)nc3ccccc23)cc1
InChIInChI=1S/C20H22N6O2/c27-26(28)16-9-7-15(8-10-16)21-11-12-22-19-17-5-1-2-6-18(17)23-20(24-19)25-13-3-4-14-25/h1-2,5-10,21H,3-4,11-14H2,(H,22,23,24)
InChIKeyIQVDUMHMUBMWKP-UHFFFAOYSA-N
XLogP3.66
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine?
The IUPAC name of N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine (CID 2956962) is N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2nc(N3CCCC3)nc3ccccc23)cc1.
What is the InChIKey of N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine?
The InChIKey is IQVDUMHMUBMWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c27-26(28)16-9-7-15(8-10-16)21-11-12-22-19-17-5-1-2-6-18(17)23-20(24-19)25-13-3-4-14-25/h1-2,5-10,21H,3-4,11-14H2,(H,22,23,24).
What are the key properties of N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine?
N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine has a molecular weight of 378.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 2956962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).