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

C22H25FN4O — CID 121459818

IUPACN-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C22H25FN4O/c1-27(2)14-4-13-24-22-19-15-17(23)8-11-20(19)25-21(26-22)12-7-16-5-9-18(28-3)10-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b12-7+
InChIKeyVRUUDUAWKZNTBX-KPKJPENVSA-N
MW380.47 g/mol
LogP4.31
Rot. Bonds8

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

N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121459818) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121459818
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC NameN-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C22H25FN4O/c1-27(2)14-4-13-24-22-19-15-17(23)8-11-20(19)25-21(26-22)12-7-16-5-9-18(28-3)10-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b12-7+
InChIKeyVRUUDUAWKZNTBX-KPKJPENVSA-N
XLogP4.31
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.31
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-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121459818) is N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is COc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(F)ccc3n2)cc1.
What is the InChIKey of N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is VRUUDUAWKZNTBX-KPKJPENVSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-27(2)14-4-13-24-22-19-15-17(23)8-11-20(19)25-21(26-22)12-7-16-5-9-18(28-3)10-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,26)/b12-7+.
What are the key properties of N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 380.47 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121459818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).