N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide

C25H24F2N4O — CID 142127751

IUPACN'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide
SMILESCC/N=C(/NC1=NC(c2ccccc2OC)Nc2ccccc21)c1cc(F)cc(F)c1C
InChIInChI=1S/C25H24F2N4O/c1-4-28-23(19-13-16(26)14-20(27)15(19)2)30-24-17-9-5-7-11-21(17)29-25(31-24)18-10-6-8-12-22(18)32-3/h5-14,25,29H,4H2,1-3H3,(H,28,30,31)
InChIKeyCQNDECKRKSKNLW-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.21
Rot. Bonds4

About N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide

N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide (PubChem CID 142127751) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide
PubChem CID142127751
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC NameN'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide
SMILESCC/N=C(/NC1=NC(c2ccccc2OC)Nc2ccccc21)c1cc(F)cc(F)c1C
InChIInChI=1S/C25H24F2N4O/c1-4-28-23(19-13-16(26)14-20(27)15(19)2)30-24-17-9-5-7-11-21(17)29-25(31-24)18-10-6-8-12-22(18)32-3/h5-14,25,29H,4H2,1-3H3,(H,28,30,31)
InChIKeyCQNDECKRKSKNLW-UHFFFAOYSA-N
XLogP5.21
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenyl)-1H-perimidine
CID 801625
5-methoxy-4-[(2-methyl-2-phenylpropyl)amino]-1H-quinazolin-2-one
CID 16102139
Perimidine, 2-(o-methoxyphenyl)-1-methyl-
CID 3047475
N-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-amine
CID 12349060
N4-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine
CID 35026803
Perimidine, 1-(2-(diethylamino)ethyl)-2-(o-methoxyphenyl)-
CID 3047483
2-(4-Methoxyphenyl)-4-phenyl-1,2-dihydroquinazoline
CID 168271833
2-(2-Fluoro-4-methoxyphenyl)-1,4-dihydroquinazoline
CID 132530521
5-Fluoro-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-amine
CID 21192819
(NE)-N-[(2,6-dimethylphenyl)-[4-(trifluoromethoxy)anilino]methylidene]-2-methyl-N'-phenylpiperidine-1-carboximidamide
CID 22388612
N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide
CID 22388676
N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide
CID 54080712

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide?
The IUPAC name of N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide (CID 142127751) is N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide.
What is the SMILES notation for N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide?
The canonical SMILES for N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide is CC/N=C(/NC1=NC(c2ccccc2OC)Nc2ccccc21)c1cc(F)cc(F)c1C.
What is the InChIKey of N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide?
The InChIKey is CQNDECKRKSKNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O/c1-4-28-23(19-13-16(26)14-20(27)15(19)2)30-24-17-9-5-7-11-21(17)29-25(31-24)18-10-6-8-12-22(18)32-3/h5-14,25,29H,4H2,1-3H3,(H,28,30,31).
What are the key properties of N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide?
N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide has a molecular weight of 434.49 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-3,5-difluoro-N-[2-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-yl]-2-methylbenzenecarboximidamide is sourced from PubChem (CID 142127751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).