6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

C21H18F3N3O3S — CID 56643212

IUPAC6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1CN(C)c1ncnc2ccc(-c3ccoc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3OS.C2HF3O2/c1-13-6-8-24-18(13)10-22(2)19-16-9-14(15-5-7-23-11-15)3-4-17(16)20-12-21-19;3-2(4,5)1(6)7/h3-9,11-12H,10H2,1-2H3;(H,6,7)
InChIKeyFSCRYLVDAYPZPN-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.53
Rot. Bonds4

About 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 56643212) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID56643212
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1CN(C)c1ncnc2ccc(-c3ccoc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3OS.C2HF3O2/c1-13-6-8-24-18(13)10-22(2)19-16-9-14(15-5-7-23-11-15)3-4-17(16)20-12-21-19;3-2(4,5)1(6)7/h3-9,11-12H,10H2,1-2H3;(H,6,7)
InChIKeyFSCRYLVDAYPZPN-UHFFFAOYSA-N
XLogP5.53
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid 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 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid (CID 56643212) is 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid is Cc1ccsc1CN(C)c1ncnc2ccc(-c3ccoc3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FSCRYLVDAYPZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS.C2HF3O2/c1-13-6-8-24-18(13)10-22(2)19-16-9-14(15-5-7-23-11-15)3-4-17(16)20-12-21-19;3-2(4,5)1(6)7/h3-9,11-12H,10H2,1-2H3;(H,6,7).
What are the key properties of 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 449.45 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-3-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56643212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).