N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide

C28H21N7O4 — CID 135568441

IUPACN-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide
SMILESNNC(=O)c1ccc(/N=N/C(=N\n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)c2ccco2)cc1
InChIInChI=1S/C28H21N7O4/c29-31-27(37)19-11-14-20(15-12-19)32-33-26(24-10-5-17-39-24)34-35-25(16-13-18-6-1-4-9-23(18)36)30-22-8-3-2-7-21(22)28(35)38/h1-17,36H,29H2,(H,31,37)/b16-13+,33-32+,34-26-
InChIKeyLRKYUEKMFQUZOI-CROLHTECSA-N
MW519.52 g/mol
LogP4.46
Rot. Bonds6

About N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide

N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide (PubChem CID 135568441) has the molecular formula C28H21N7O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide.

Molecular Properties

Compound NameN-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide
PubChem CID135568441
Molecular FormulaC28H21N7O4
Molecular Weight519.52 g/mol
Exact Mass519.17
IUPAC NameN-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide
SMILESNNC(=O)c1ccc(/N=N/C(=N\n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)c2ccco2)cc1
InChIInChI=1S/C28H21N7O4/c29-31-27(37)19-11-14-20(15-12-19)32-33-26(24-10-5-17-39-24)34-35-25(16-13-18-6-1-4-9-23(18)36)30-22-8-3-2-7-21(22)28(35)38/h1-17,36H,29H2,(H,31,37)/b16-13+,33-32+,34-26-
InChIKeyLRKYUEKMFQUZOI-CROLHTECSA-N
XLogP4.46
TPSA160.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide?
The IUPAC name of N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide (CID 135568441) is N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide.
What is the SMILES notation for N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide?
The canonical SMILES for N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide is NNC(=O)c1ccc(/N=N/C(=N\n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)c2ccco2)cc1.
What is the InChIKey of N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide?
The InChIKey is LRKYUEKMFQUZOI-CROLHTECSA-N. The full InChI is InChI=1S/C28H21N7O4/c29-31-27(37)19-11-14-20(15-12-19)32-33-26(24-10-5-17-39-24)34-35-25(16-13-18-6-1-4-9-23(18)36)30-22-8-3-2-7-21(22)28(35)38/h1-17,36H,29H2,(H,31,37)/b16-13+,33-32+,34-26-.
What are the key properties of N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide?
N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide has a molecular weight of 519.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydrazinecarbonyl)phenyl]imino-N'-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]furan-2-carboximidamide is sourced from PubChem (CID 135568441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).