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

C18H16F4N4 — CID 166632139

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(F)ccc2n1
InChIInChI=1S/C18H16F4N4/c1-9(11-5-12(18(20,21)22)7-14(23)6-11)24-17-15-8-13(19)3-4-16(15)25-10(2)26-17/h3-9H,23H2,1-2H3,(H,24,25,26)/t9-/m1/s1
InChIKeyJVYCSKVJBUWZJA-SECBINFHSA-N
MW364.35 g/mol
LogP4.85
Rot. Bonds3

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

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine (PubChem CID 166632139) has the molecular formula C18H16F4N4 and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine
PubChem CID166632139
Molecular FormulaC18H16F4N4
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(F)ccc2n1
InChIInChI=1S/C18H16F4N4/c1-9(11-5-12(18(20,21)22)7-14(23)6-11)24-17-15-8-13(19)3-4-16(15)25-10(2)26-17/h3-9H,23H2,1-2H3,(H,24,25,26)/t9-/m1/s1
InChIKeyJVYCSKVJBUWZJA-SECBINFHSA-N
XLogP4.85
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine (CID 166632139) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(F)ccc2n1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine?
The InChIKey is JVYCSKVJBUWZJA-SECBINFHSA-N. The full InChI is InChI=1S/C18H16F4N4/c1-9(11-5-12(18(20,21)22)7-14(23)6-11)24-17-15-8-13(19)3-4-16(15)25-10(2)26-17/h3-9H,23H2,1-2H3,(H,24,25,26)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine has a molecular weight of 364.35 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-fluoro-2-methylquinazolin-4-amine is sourced from PubChem (CID 166632139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).