N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine

C21H24Cl2N4 — CID 58829176

IUPACN-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)ccc2n1
InChIInChI=1S/C21H24Cl2N4/c1-3-27(4-2)12-6-11-24-21-25-14-16-13-15(9-10-19(16)26-21)20-17(22)7-5-8-18(20)23/h5,7-10,13-14H,3-4,6,11-12H2,1-2H3,(H,24,25,26)
InChIKeyNUWSPBDCENRQOH-UHFFFAOYSA-N
MW403.36 g/mol
LogP5.75
Rot. Bonds8

About N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine

N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 58829176) has the molecular formula C21H24Cl2N4 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID58829176
Molecular FormulaC21H24Cl2N4
Molecular Weight403.36 g/mol
Exact Mass402.14
IUPAC NameN-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)ccc2n1
InChIInChI=1S/C21H24Cl2N4/c1-3-27(4-2)12-6-11-24-21-25-14-16-13-15(9-10-19(16)26-21)20-17(22)7-5-8-18(20)23/h5,7-10,13-14H,3-4,6,11-12H2,1-2H3,(H,24,25,26)
InChIKeyNUWSPBDCENRQOH-UHFFFAOYSA-N
XLogP5.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine (CID 58829176) is N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)ccc2n1.
What is the InChIKey of N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is NUWSPBDCENRQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4/c1-3-27(4-2)12-6-11-24-21-25-14-16-13-15(9-10-19(16)26-21)20-17(22)7-5-8-18(20)23/h5,7-10,13-14H,3-4,6,11-12H2,1-2H3,(H,24,25,26).
What are the key properties of N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine?
N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 403.36 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,6-dichlorophenyl)quinazolin-2-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 58829176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).