N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide

C27H27N7O2 — CID 172936273

IUPACN'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide
SMILESCc1cc(Nc2ncnc3ccc(/C=N/N=C(N)N4CCOCC4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C27H27N7O2/c1-19-15-21(8-10-25(19)36-22-5-3-2-4-6-22)32-26-23-16-20(7-9-24(23)29-18-30-26)17-31-33-27(28)34-11-13-35-14-12-34/h2-10,15-18H,11-14H2,1H3,(H2,28,33)(H,29,30,32)/b31-17+
InChIKeyQTZYQLUKMUMAJH-KBVAKVRCSA-N
MW481.56 g/mol
LogP4.45
Rot. Bonds6

About N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide

N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide (PubChem CID 172936273) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide
PubChem CID172936273
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC NameN'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide
SMILESCc1cc(Nc2ncnc3ccc(/C=N/N=C(N)N4CCOCC4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C27H27N7O2/c1-19-15-21(8-10-25(19)36-22-5-3-2-4-6-22)32-26-23-16-20(7-9-24(23)29-18-30-26)17-31-33-27(28)34-11-13-35-14-12-34/h2-10,15-18H,11-14H2,1H3,(H2,28,33)(H,29,30,32)/b31-17+
InChIKeyQTZYQLUKMUMAJH-KBVAKVRCSA-N
XLogP4.45
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methanehydrazonoyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 67424710
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
(E)-3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 22484233
N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide
CID 137398347
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
6-[(E)-3-aminoprop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 22484234
N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 69052687
tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
CID 11398170
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 10274930
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 18616727
6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 54065044

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide?
The IUPAC name of N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide (CID 172936273) is N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide?
The canonical SMILES for N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide is Cc1cc(Nc2ncnc3ccc(/C=N/N=C(N)N4CCOCC4)cc23)ccc1Oc1ccccc1.
What is the InChIKey of N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide?
The InChIKey is QTZYQLUKMUMAJH-KBVAKVRCSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-19-15-21(8-10-25(19)36-22-5-3-2-4-6-22)32-26-23-16-20(7-9-24(23)29-18-30-26)17-31-33-27(28)34-11-13-35-14-12-34/h2-10,15-18H,11-14H2,1H3,(H2,28,33)(H,29,30,32)/b31-17+.
What are the key properties of N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide?
N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide has a molecular weight of 481.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide is sourced from PubChem (CID 172936273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).