[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate

C23H24F3N5O4 — CID 167197929

IUPAC[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate
SMILESCOc1cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCOCC1
InChIInChI=1S/C23H24F3N5O4/c1-13-29-18-11-19(33-2)20(35-22(32)31-3-5-34-6-4-31)10-17(18)21(30-13)28-12-14-7-15(23(24,25)26)9-16(27)8-14/h7-11H,3-6,12,27H2,1-2H3,(H,28,29,30)
InChIKeyYMKCQPYTJDWZFM-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.99
Rot. Bonds5

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate (PubChem CID 167197929) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate
PubChem CID167197929
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate
SMILESCOc1cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCOCC1
InChIInChI=1S/C23H24F3N5O4/c1-13-29-18-11-19(33-2)20(35-22(32)31-3-5-34-6-4-31)10-17(18)21(30-13)28-12-14-7-15(23(24,25)26)9-16(27)8-14/h7-11H,3-6,12,27H2,1-2H3,(H,28,29,30)
InChIKeyYMKCQPYTJDWZFM-UHFFFAOYSA-N
XLogP3.99
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate?
The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate (CID 167197929) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate.
What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate?
The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate is COc1cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCOCC1.
What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate?
The InChIKey is YMKCQPYTJDWZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-13-29-18-11-19(33-2)20(35-22(32)31-3-5-34-6-4-31)10-17(18)21(30-13)28-12-14-7-15(23(24,25)26)9-16(27)8-14/h7-11H,3-6,12,27H2,1-2H3,(H,28,29,30).
What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate?
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate is sourced from PubChem (CID 167197929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).