2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine

C22H20ClF3N4O5 — CID 166476505

IUPAC2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
SMILESCOc1cc2nc(Cl)nc(NC(C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1OC1CCOC1
InChIInChI=1S/C22H20ClF3N4O5/c1-11(12-5-13(22(24,25)26)7-14(6-12)30(31)32)27-20-16-8-19(35-15-3-4-34-10-15)18(33-2)9-17(16)28-21(23)29-20/h5-9,11,15H,3-4,10H2,1-2H3,(H,27,28,29)
InChIKeyVFXHABQQIAZSAS-UHFFFAOYSA-N
MW512.87 g/mol
LogP5.56
Rot. Bonds7

About 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine

2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine (PubChem CID 166476505) has the molecular formula C22H20ClF3N4O5 and a molecular weight of 512.87 g/mol. Its IUPAC name is 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
PubChem CID166476505
Molecular FormulaC22H20ClF3N4O5
Molecular Weight512.87 g/mol
Exact Mass512.11
IUPAC Name2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
SMILESCOc1cc2nc(Cl)nc(NC(C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1OC1CCOC1
InChIInChI=1S/C22H20ClF3N4O5/c1-11(12-5-13(22(24,25)26)7-14(6-12)30(31)32)27-20-16-8-19(35-15-3-4-34-10-15)18(33-2)9-17(16)28-21(23)29-20/h5-9,11,15H,3-4,10H2,1-2H3,(H,27,28,29)
InChIKeyVFXHABQQIAZSAS-UHFFFAOYSA-N
XLogP5.56
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.87
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine?
The IUPAC name of 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine (CID 166476505) is 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine.
What is the SMILES notation for 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine?
The canonical SMILES for 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine is COc1cc2nc(Cl)nc(NC(C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1OC1CCOC1.
What is the InChIKey of 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine?
The InChIKey is VFXHABQQIAZSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O5/c1-11(12-5-13(22(24,25)26)7-14(6-12)30(31)32)27-20-16-8-19(35-15-3-4-34-10-15)18(33-2)9-17(16)28-21(23)29-20/h5-9,11,15H,3-4,10H2,1-2H3,(H,27,28,29).
What are the key properties of 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine?
2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine has a molecular weight of 512.87 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine is sourced from PubChem (CID 166476505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).