2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol

C22H26N4O2 — CID 69060886

IUPAC2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol
SMILESC=CCN(C)C[C@@H](C)Oc1cccc2ncnc(Nc3ccc(O)c(C)c3)c12
InChIInChI=1S/C22H26N4O2/c1-5-11-26(4)13-16(3)28-20-8-6-7-18-21(20)22(24-14-23-18)25-17-9-10-19(27)15(2)12-17/h5-10,12,14,16,27H,1,11,13H2,2-4H3,(H,23,24,25)/t16-/m1/s1
InChIKeyNNQYPADXGQKHIB-MRXNPFEDSA-N
MW378.48 g/mol
LogP4.27
Rot. Bonds8

About 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol

2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol (PubChem CID 69060886) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol
PubChem CID69060886
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol
SMILESC=CCN(C)C[C@@H](C)Oc1cccc2ncnc(Nc3ccc(O)c(C)c3)c12
InChIInChI=1S/C22H26N4O2/c1-5-11-26(4)13-16(3)28-20-8-6-7-18-21(20)22(24-14-23-18)25-17-9-10-19(27)15(2)12-17/h5-10,12,14,16,27H,1,11,13H2,2-4H3,(H,23,24,25)/t16-/m1/s1
InChIKeyNNQYPADXGQKHIB-MRXNPFEDSA-N
XLogP4.27
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol?
The IUPAC name of 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol (CID 69060886) is 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol.
What is the SMILES notation for 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol?
The canonical SMILES for 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol is C=CCN(C)C[C@@H](C)Oc1cccc2ncnc(Nc3ccc(O)c(C)c3)c12.
What is the InChIKey of 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol?
The InChIKey is NNQYPADXGQKHIB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-5-11-26(4)13-16(3)28-20-8-6-7-18-21(20)22(24-14-23-18)25-17-9-10-19(27)15(2)12-17/h5-10,12,14,16,27H,1,11,13H2,2-4H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol?
2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol has a molecular weight of 378.48 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[5-[(2R)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-yl]amino]phenol is sourced from PubChem (CID 69060886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).