N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine

C23H19FN4O — CID 142929570

IUPACN-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
SMILESC/C(=N\OCc1ccc(F)cc1)c1ccc(Nc2ncnc3ccccc23)cc1
InChIInChI=1S/C23H19FN4O/c1-16(28-29-14-17-6-10-19(24)11-7-17)18-8-12-20(13-9-18)27-23-21-4-2-3-5-22(21)25-15-26-23/h2-13,15H,14H2,1H3,(H,25,26,27)/b28-16+
InChIKeySLJROTXFVJAJLE-LQKURTRISA-N
MW386.43 g/mol
LogP5.45
Rot. Bonds6

About N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine

N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine (PubChem CID 142929570) has the molecular formula C23H19FN4O and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
PubChem CID142929570
Molecular FormulaC23H19FN4O
Molecular Weight386.43 g/mol
Exact Mass386.15
IUPAC NameN-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
SMILESC/C(=N\OCc1ccc(F)cc1)c1ccc(Nc2ncnc3ccccc23)cc1
InChIInChI=1S/C23H19FN4O/c1-16(28-29-14-17-6-10-19(24)11-7-17)18-8-12-20(13-9-18)27-23-21-4-2-3-5-22(21)25-15-26-23/h2-13,15H,14H2,1H3,(H,25,26,27)/b28-16+
InChIKeySLJROTXFVJAJLE-LQKURTRISA-N
XLogP5.45
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-Fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 57339807
4-N-(3-fluorophenyl)quinazoline-4,7-diamine
CID 5328192
6-[(Benzyloxy)methyl]-5-{4-[(quinolin-3-ylmethyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11655578
N-(2-ethylphenyl)quinazolin-4-amine Hydrochloride
CID 2789321
N*2*-(4-Fluoro-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-quinazoline-2,4-diamine
CID 10247817
1-Phenyl-3-[4-[2-(quinazolin-4-ylamino)ethyl]phenyl]urea
CID 59268623
1-[4-[[7-(Dimethylamino)quinazolin-4-yl]amino]phenyl]-3-phenylurea
CID 155206440
(3-((2-(Pyridin-3-yl)quinazolin-4-yl)amino)phenyl)methanol
CID 9109771
N*4*-(4-Fluoro-phenyl)-N*4*-methyl-N*2*-o-tolyl-quinazoline-2,4-diamine
CID 10316343
(3-{[2-(Pyridin-4-yl)quinazolin-4-yl]amino}phenyl)methanol
CID 24626581
(2R)-2-phenyl-2-(quinazolin-4-ylamino)ethanol
CID 44333735
US10167270, Example 140
CID 124168213

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine?
The IUPAC name of N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine (CID 142929570) is N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine?
The canonical SMILES for N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine is C/C(=N\OCc1ccc(F)cc1)c1ccc(Nc2ncnc3ccccc23)cc1.
What is the InChIKey of N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine?
The InChIKey is SLJROTXFVJAJLE-LQKURTRISA-N. The full InChI is InChI=1S/C23H19FN4O/c1-16(28-29-14-17-6-10-19(24)11-7-17)18-8-12-20(13-9-18)27-23-21-4-2-3-5-22(21)25-15-26-23/h2-13,15H,14H2,1H3,(H,25,26,27)/b28-16+.
What are the key properties of N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine?
N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine has a molecular weight of 386.43 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine is sourced from PubChem (CID 142929570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).