N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C24H29ClN4 — CID 121453039

IUPACN-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(C)c1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C24H29ClN4/c1-17(2)19-9-6-18(7-10-19)8-13-23-27-22-12-11-20(25)16-21(22)24(28-23)26-14-5-15-29(3)4/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,27,28)/b13-8+
InChIKeyATCWOUWYXWAFKT-MDWZMJQESA-N
MW408.98 g/mol
LogP5.94
Rot. Bonds8

About N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121453039) has the molecular formula C24H29ClN4 and a molecular weight of 408.98 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121453039
Molecular FormulaC24H29ClN4
Molecular Weight408.98 g/mol
Exact Mass408.21
IUPAC NameN-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(C)c1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C24H29ClN4/c1-17(2)19-9-6-18(7-10-19)8-13-23-27-22-12-11-20(25)16-21(22)24(28-23)26-14-5-15-29(3)4/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,27,28)/b13-8+
InChIKeyATCWOUWYXWAFKT-MDWZMJQESA-N
XLogP5.94
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.98
LogP ≤ 55.94
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-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121453039) is N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CC(C)c1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ATCWOUWYXWAFKT-MDWZMJQESA-N. The full InChI is InChI=1S/C24H29ClN4/c1-17(2)19-9-6-18(7-10-19)8-13-23-27-22-12-11-20(25)16-21(22)24(28-23)26-14-5-15-29(3)4/h6-13,16-17H,5,14-15H2,1-4H3,(H,26,27,28)/b13-8+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 408.98 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121453039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).