2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C21H20F3N3O2 — CID 135436052

IUPAC2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESC=CCOc1ccc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H20F3N3O2/c1-3-10-29-16-7-4-14(5-8-16)12-27(2)13-19-25-18-11-15(21(22,23)24)6-9-17(18)20(28)26-19/h3-9,11H,1,10,12-13H2,2H3,(H,25,26,28)
InChIKeyRJBKJWQOGJJOPG-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.14
Rot. Bonds7

About 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 135436052) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID135436052
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESC=CCOc1ccc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H20F3N3O2/c1-3-10-29-16-7-4-14(5-8-16)12-27(2)13-19-25-18-11-15(21(22,23)24)6-9-17(18)20(28)26-19/h3-9,11H,1,10,12-13H2,2H3,(H,25,26,28)
InChIKeyRJBKJWQOGJJOPG-UHFFFAOYSA-N
XLogP4.14
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 135436052) is 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is C=CCOc1ccc(CN(C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is RJBKJWQOGJJOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-3-10-29-16-7-4-14(5-8-16)12-27(2)13-19-25-18-11-15(21(22,23)24)6-9-17(18)20(28)26-19/h3-9,11H,1,10,12-13H2,2H3,(H,25,26,28).
What are the key properties of 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 403.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135436052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).