4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol

C23H20N4O2 — CID 135558973

IUPAC4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol
SMILESCOc1ccc(-c2nc(N/N=C(\C)c3ccc(O)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C23H20N4O2/c1-15(16-7-11-18(28)12-8-16)26-27-23-20-5-3-4-6-21(20)24-22(25-23)17-9-13-19(29-2)14-10-17/h3-14,28H,1-2H3,(H,24,25,27)/b26-15+
InChIKeyRXZPMPVCUHRBLJ-CVKSISIWSA-N
MW384.44 g/mol
LogP4.85
Rot. Bonds5

About 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol

4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol (PubChem CID 135558973) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol
PubChem CID135558973
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol
SMILESCOc1ccc(-c2nc(N/N=C(\C)c3ccc(O)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C23H20N4O2/c1-15(16-7-11-18(28)12-8-16)26-27-23-20-5-3-4-6-21(20)24-22(25-23)17-9-13-19(29-2)14-10-17/h3-14,28H,1-2H3,(H,24,25,27)/b26-15+
InChIKeyRXZPMPVCUHRBLJ-CVKSISIWSA-N
XLogP4.85
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol (CID 135558973) is 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol is COc1ccc(-c2nc(N/N=C(\C)c3ccc(O)cc3)c3ccccc3n2)cc1.
What is the InChIKey of 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is RXZPMPVCUHRBLJ-CVKSISIWSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-15(16-7-11-18(28)12-8-16)26-27-23-20-5-3-4-6-21(20)24-22(25-23)17-9-13-19(29-2)14-10-17/h3-14,28H,1-2H3,(H,24,25,27)/b26-15+.
What are the key properties of 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol?
4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 384.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135558973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).