4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide

C31H34F3N5O3 — CID 143211158

IUPAC4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESC/N=C1\N=CC2C(=CC=C(c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OCCN4CCOCC4)ccc3C)C2C)N1
InChIInChI=1S/C31H34F3N5O3/c1-19-4-5-21(16-24(19)23-7-8-26-25(20(23)2)18-36-30(35-3)38-26)29(40)37-27-17-22(31(32,33)34)6-9-28(27)42-15-12-39-10-13-41-14-11-39/h4-9,16-18,20,25H,10-15H2,1-3H3,(H,35,38)(H,37,40)
InChIKeyWQUYZVBBRPVLRG-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.17
Rot. Bonds7

About 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 143211158) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID143211158
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC Name4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
SMILESC/N=C1\N=CC2C(=CC=C(c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OCCN4CCOCC4)ccc3C)C2C)N1
InChIInChI=1S/C31H34F3N5O3/c1-19-4-5-21(16-24(19)23-7-8-26-25(20(23)2)18-36-30(35-3)38-26)29(40)37-27-17-22(31(32,33)34)6-9-28(27)42-15-12-39-10-13-41-14-11-39/h4-9,16-18,20,25H,10-15H2,1-3H3,(H,35,38)(H,37,40)
InChIKeyWQUYZVBBRPVLRG-UHFFFAOYSA-N
XLogP5.17
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

4-methyl-3-morpholin-4-yl-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553258
N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 11670336
3-morpholin-4-ylsulfonyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]benzamide
CID 26175483
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 66928026
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17439153
3-(3-amino-1,2,4-triazin-5-yl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide
CID 70992702
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816
N-[2-(2-piperidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 134110162
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55574118
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-[(E)-methoxyiminomethyl]benzamide
CID 78778220
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 8801965

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 143211158) is 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is C/N=C1\N=CC2C(=CC=C(c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OCCN4CCOCC4)ccc3C)C2C)N1.
What is the InChIKey of 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WQUYZVBBRPVLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-19-4-5-21(16-24(19)23-7-8-26-25(20(23)2)18-36-30(35-3)38-26)29(40)37-27-17-22(31(32,33)34)6-9-28(27)42-15-12-39-10-13-41-14-11-39/h4-9,16-18,20,25H,10-15H2,1-3H3,(H,35,38)(H,37,40).
What are the key properties of 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 581.64 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-methyl-2-methylimino-4a,5-dihydro-1H-quinazolin-6-yl)-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 143211158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).