6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

C21H18F3N3O4 — CID 56643211

IUPAC6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNc2ncnc3ccc(-c4ccoc4C)cc23)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3O2.C2HF3O2/c1-12-3-5-15(24-12)10-20-19-17-9-14(16-7-8-23-13(16)2)4-6-18(17)21-11-22-19;3-2(4,5)1(6)7/h3-9,11H,10H2,1-2H3,(H,20,21,22);(H,6,7)
InChIKeyMYINLBSSVUPAPJ-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.35
Rot. Bonds4

About 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 56643211) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID56643211
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNc2ncnc3ccc(-c4ccoc4C)cc23)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3O2.C2HF3O2/c1-12-3-5-15(24-12)10-20-19-17-9-14(16-7-8-23-13(16)2)4-6-18(17)21-11-22-19;3-2(4,5)1(6)7/h3-9,11H,10H2,1-2H3,(H,20,21,22);(H,6,7)
InChIKeyMYINLBSSVUPAPJ-UHFFFAOYSA-N
XLogP5.35
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid (CID 56643211) is 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid is Cc1ccc(CNc2ncnc3ccc(-c4ccoc4C)cc23)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MYINLBSSVUPAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2.C2HF3O2/c1-12-3-5-15(24-12)10-20-19-17-9-14(16-7-8-23-13(16)2)4-6-18(17)21-11-22-19;3-2(4,5)1(6)7/h3-9,11H,10H2,1-2H3,(H,20,21,22);(H,6,7).
What are the key properties of 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid?
6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 433.39 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56643211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).