5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

C21H24F3N5O5 — CID 18517980

IUPAC5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O3.C2HF3O2/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;3-2(4,5)1(6)7/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);(H,6,7)
InChIKeyZOTQUSKEXQSUSO-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.37
Rot. Bonds6

About 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 18517980) has the molecular formula C21H24F3N5O5 and a molecular weight of 483.45 g/mol. Its IUPAC name is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID18517980
Molecular FormulaC21H24F3N5O5
Molecular Weight483.45 g/mol
Exact Mass483.17
IUPAC Name5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O3.C2HF3O2/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;3-2(4,5)1(6)7/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);(H,6,7)
InChIKeyZOTQUSKEXQSUSO-UHFFFAOYSA-N
XLogP3.37
TPSA154.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (CID 18517980) is 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is ZOTQUSKEXQSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.C2HF3O2/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;3-2(4,5)1(6)7/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);(H,6,7).
What are the key properties of 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 483.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18517980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).