N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine

C21H18F3N3O — CID 166381203

IUPACN-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine
SMILESFC(F)(F)c1ccc2ncnc(NC3CC4(CCC4)Oc4ccccc43)c2c1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)13-6-7-16-15(10-13)19(26-12-25-16)27-17-11-20(8-3-9-20)28-18-5-2-1-4-14(17)18/h1-2,4-7,10,12,17H,3,8-9,11H2,(H,25,26,27)
InChIKeyIGOMCKARNILFEE-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.51
Rot. Bonds2

About N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine

N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine (PubChem CID 166381203) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine
PubChem CID166381203
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC NameN-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine
SMILESFC(F)(F)c1ccc2ncnc(NC3CC4(CCC4)Oc4ccccc43)c2c1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)13-6-7-16-15(10-13)19(26-12-25-16)27-17-11-20(8-3-9-20)28-18-5-2-1-4-14(17)18/h1-2,4-7,10,12,17H,3,8-9,11H2,(H,25,26,27)
InChIKeyIGOMCKARNILFEE-UHFFFAOYSA-N
XLogP5.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine (CID 166381203) is N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine is FC(F)(F)c1ccc2ncnc(NC3CC4(CCC4)Oc4ccccc43)c2c1.
What is the InChIKey of N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is IGOMCKARNILFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)13-6-7-16-15(10-13)19(26-12-25-16)27-17-11-20(8-3-9-20)28-18-5-2-1-4-14(17)18/h1-2,4-7,10,12,17H,3,8-9,11H2,(H,25,26,27).
What are the key properties of N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine?
N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 385.39 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl-6-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 166381203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).