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

C18H16ClF3N4 — CID 166632154

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C18H16ClF3N4/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
InChIKeyMVGXSPYJCPIEBB-SECBINFHSA-N
MW380.80 g/mol
LogP5.37
Rot. Bonds3

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

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine (PubChem CID 166632154) has the molecular formula C18H16ClF3N4 and a molecular weight of 380.80 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine
PubChem CID166632154
Molecular FormulaC18H16ClF3N4
Molecular Weight380.80 g/mol
Exact Mass380.10
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C18H16ClF3N4/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
InChIKeyMVGXSPYJCPIEBB-SECBINFHSA-N
XLogP5.37
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine (CID 166632154) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Cl)ccc2n1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine?
The InChIKey is MVGXSPYJCPIEBB-SECBINFHSA-N. The full InChI is InChI=1S/C18H16ClF3N4/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-chloro-2-methylquinazolin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-chloro-2-methylquinazolin-4-amine has a molecular weight of 380.80 g/mol, XLogP of 5.37, 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-chloro-2-methylquinazolin-4-amine is sourced from PubChem (CID 166632154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).