N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine

C23H20FN4O+ — CID 163965545

IUPACN-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine
SMILESCC(=NOCc1ccc(F)cc1)c1ccc(Nc2[nH+]cnc3ccccc23)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)/p+1
InChIKeySLJROTXFVJAJLE-UHFFFAOYSA-O
MW387.44 g/mol
LogP4.87
Rot. Bonds6

About N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine

N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine (PubChem CID 163965545) has the molecular formula C23H20FN4O+ and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine.

Molecular Properties

Compound NameN-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine
PubChem CID163965545
Molecular FormulaC23H20FN4O+
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine
SMILESCC(=NOCc1ccc(F)cc1)c1ccc(Nc2[nH+]cnc3ccccc23)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)/p+1
InChIKeySLJROTXFVJAJLE-UHFFFAOYSA-O
XLogP4.87
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[4-[2-[(6,7-Difluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 166629806
1-[4-[(2-Pyridin-3-ylquinazolin-4-yl)amino]phenyl]ethanol
CID 127027818
N-(4-fluorophenyl)-4-imino-3-phenylmethoxypyrimido[5,4-d]pyrimidin-8-amine
CID 44478038
N-[(1R)-1-phenyl-2-phenylmethoxyethyl]quinazolin-4-amine
CID 95981456
4-(4-Fluorophenyl)-1-[4-(quinazolin-4-ylamino)phenyl]piperidin-4-ol
CID 163201876
6-fluoro-N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]quinazolin-4-amine
CID 53482249
N-(3-fluorophenyl)-N-phenylmethoxyquinazolin-4-amine
CID 54427672
[5-[4-(Cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methanol
CID 57613406
4-[[4-[[4-(Dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]-1-(4-fluorophenyl)butan-1-ol
CID 57714618
4-[[4-[[4-(Dimethylamino)quinazolin-2-yl]amino]cyclohexyl]amino]-1-(4-fluorophenyl)butan-1-ol
CID 57715314
1-[4-[2-[(7-Fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 59268617
4-Amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile
CID 67510607

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine?
The IUPAC name of N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine (CID 163965545) is N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine.
What is the SMILES notation for N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine?
The canonical SMILES for N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine is CC(=NOCc1ccc(F)cc1)c1ccc(Nc2[nH+]cnc3ccccc23)cc1.
What is the InChIKey of N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine?
The InChIKey is SLJROTXFVJAJLE-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine?
N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine has a molecular weight of 387.44 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-3-ium-4-amine is sourced from PubChem (CID 163965545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).