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

C20H21BrN4O — CID 121453037

IUPACN'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCCN)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C20H21BrN4O/c1-26-16-7-3-14(4-8-16)5-10-19-24-18-9-6-15(21)13-17(18)20(25-19)23-12-2-11-22/h3-10,13H,2,11-12,22H2,1H3,(H,23,24,25)/b10-5+
InChIKeyRKWKRCSFCMWERQ-BJMVGYQFSA-N
MW413.32 g/mol
LogP4.33
Rot. Bonds7

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

N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121453037) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121453037
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC NameN'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCCN)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C20H21BrN4O/c1-26-16-7-3-14(4-8-16)5-10-19-24-18-9-6-15(21)13-17(18)20(25-19)23-12-2-11-22/h3-10,13H,2,11-12,22H2,1H3,(H,23,24,25)/b10-5+
InChIKeyRKWKRCSFCMWERQ-BJMVGYQFSA-N
XLogP4.33
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
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-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine (CID 121453037) is N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine is COc1ccc(/C=C/c2nc(NCCCN)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is RKWKRCSFCMWERQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-26-16-7-3-14(4-8-16)5-10-19-24-18-9-6-15(21)13-17(18)20(25-19)23-12-2-11-22/h3-10,13H,2,11-12,22H2,1H3,(H,23,24,25)/b10-5+.
What are the key properties of N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine?
N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 413.32 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-bromo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121453037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).