N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine

C24H29FN4O — CID 121453120

IUPACN',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(F)cc12
InChIInChI=1S/C24H29FN4O/c1-4-29(5-2)16-6-15-26-24-21-17-19(25)10-13-22(21)27-23(28-24)14-9-18-7-11-20(30-3)12-8-18/h7-14,17H,4-6,15-16H2,1-3H3,(H,26,27,28)/b14-9+
InChIKeyWLLCAWXAXATDJG-NTEUORMPSA-N
MW408.52 g/mol
LogP5.09
Rot. Bonds10

About N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121453120) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121453120
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC NameN',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(F)cc12
InChIInChI=1S/C24H29FN4O/c1-4-29(5-2)16-6-15-26-24-21-17-19(25)10-13-22(21)27-23(28-24)14-9-18-7-11-20(30-3)12-8-18/h7-14,17H,4-6,15-16H2,1-3H3,(H,26,27,28)/b14-9+
InChIKeyWLLCAWXAXATDJG-NTEUORMPSA-N
XLogP5.09
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (CID 121453120) is N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2ccc(OC)cc2)nc2ccc(F)cc12.
What is the InChIKey of N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is WLLCAWXAXATDJG-NTEUORMPSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-4-29(5-2)16-6-15-26-24-21-17-19(25)10-13-22(21)27-23(28-24)14-9-18-7-11-20(30-3)12-8-18/h7-14,17H,4-6,15-16H2,1-3H3,(H,26,27,28)/b14-9+.
What are the key properties of N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 408.52 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121453120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).