N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine

C20H21F3N4O2 — CID 155818533

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C20H21F3N4O2/c1-10(12-5-13(20(21,22)23)7-14(24)6-12)25-19-15-8-17(28-3)18(29-4)9-16(15)26-11(2)27-19/h5-10H,24H2,1-4H3,(H,25,26,27)/t10-/m1/s1
InChIKeyUCSYKUAZQWUWGJ-SNVBAGLBSA-N
MW406.41 g/mol
LogP4.73
Rot. Bonds5

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (PubChem CID 155818533) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
PubChem CID155818533
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C20H21F3N4O2/c1-10(12-5-13(20(21,22)23)7-14(24)6-12)25-19-15-8-17(28-3)18(29-4)9-16(15)26-11(2)27-19/h5-10H,24H2,1-4H3,(H,25,26,27)/t10-/m1/s1
InChIKeyUCSYKUAZQWUWGJ-SNVBAGLBSA-N
XLogP4.73
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (CID 155818533) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The InChIKey is UCSYKUAZQWUWGJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-10(12-5-13(20(21,22)23)7-14(24)6-12)25-19-15-8-17(28-3)18(29-4)9-16(15)26-11(2)27-19/h5-10H,24H2,1-4H3,(H,25,26,27)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine has a molecular weight of 406.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 155818533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).