4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine

C22H25F3N6O — CID 176726195

IUPAC4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
SMILESCNc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc2n1
InChIInChI=1S/C22H25F3N6O/c1-13(14-9-15(22(23,24)25)11-16(26)10-14)28-20-18-12-17(31-5-7-32-8-6-31)3-4-19(18)29-21(27-2)30-20/h3-4,9-13H,5-8,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyKYFASIIDFAUZBE-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.28
Rot. Bonds5

About 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine

4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine (PubChem CID 176726195) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
PubChem CID176726195
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
SMILESCNc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc2n1
InChIInChI=1S/C22H25F3N6O/c1-13(14-9-15(22(23,24)25)11-16(26)10-14)28-20-18-12-17(31-5-7-32-8-6-31)3-4-19(18)29-21(27-2)30-20/h3-4,9-13H,5-8,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyKYFASIIDFAUZBE-UHFFFAOYSA-N
XLogP4.28
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine?
The IUPAC name of 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine (CID 176726195) is 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine is CNc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc2n1.
What is the InChIKey of 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine?
The InChIKey is KYFASIIDFAUZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-13(14-9-15(22(23,24)25)11-16(26)10-14)28-20-18-12-17(31-5-7-32-8-6-31)3-4-19(18)29-21(27-2)30-20/h3-4,9-13H,5-8,26H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine?
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine has a molecular weight of 446.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine is sourced from PubChem (CID 176726195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).