4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

C23H28ClN5O3 — CID 3052791

IUPAC4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(C=Cc2ccc([N+](=O)[O-])o2)nc2cc(Cl)ccc12
InChIInChI=1S/C23H28ClN5O3/c1-4-28(5-2)14-6-7-16(3)25-23-19-11-8-17(24)15-20(19)26-21(27-23)12-9-18-10-13-22(32-18)29(30)31/h8-13,15-16H,4-7,14H2,1-3H3,(H,25,26,27)
InChIKeyQVACEKKZQPICRE-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.88
Rot. Bonds11

About 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 3052791) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID3052791
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(C=Cc2ccc([N+](=O)[O-])o2)nc2cc(Cl)ccc12
InChIInChI=1S/C23H28ClN5O3/c1-4-28(5-2)14-6-7-16(3)25-23-19-11-8-17(24)15-20(19)26-21(27-23)12-9-18-10-13-22(32-18)29(30)31/h8-13,15-16H,4-7,14H2,1-3H3,(H,25,26,27)
InChIKeyQVACEKKZQPICRE-UHFFFAOYSA-N
XLogP5.88
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 3052791) is 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc(C=Cc2ccc([N+](=O)[O-])o2)nc2cc(Cl)ccc12.
What is the InChIKey of 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is QVACEKKZQPICRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-4-28(5-2)14-6-7-16(3)25-23-19-11-8-17(24)15-20(19)26-21(27-23)12-9-18-10-13-22(32-18)29(30)31/h8-13,15-16H,4-7,14H2,1-3H3,(H,25,26,27).
What are the key properties of 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 457.96 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[7-chloro-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 3052791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).