4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one

C26H26F3N5O — CID 155555853

IUPAC4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one
SMILESCCn1ccc(-c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)cc1=O
InChIInChI=1S/C26H26F3N5O/c1-5-34-7-6-17(11-24(34)35)21-13-22-23(8-14(21)2)32-16(4)33-25(22)31-15(3)18-9-19(26(27,28)29)12-20(30)10-18/h6-13,15H,5,30H2,1-4H3,(H,31,32,33)/t15-/m1/s1
InChIKeyTVUYMJSTUWIUFM-OAHLLOKOSA-N
MW481.52 g/mol
LogP5.87
Rot. Bonds5

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one (PubChem CID 155555853) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one
PubChem CID155555853
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one
SMILESCCn1ccc(-c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)cc1=O
InChIInChI=1S/C26H26F3N5O/c1-5-34-7-6-17(11-24(34)35)21-13-22-23(8-14(21)2)32-16(4)33-25(22)31-15(3)18-9-19(26(27,28)29)12-20(30)10-18/h6-13,15H,5,30H2,1-4H3,(H,31,32,33)/t15-/m1/s1
InChIKeyTVUYMJSTUWIUFM-OAHLLOKOSA-N
XLogP5.87
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one?
The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one (CID 155555853) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one?
The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one is CCn1ccc(-c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)cc1=O.
What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one?
The InChIKey is TVUYMJSTUWIUFM-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-5-34-7-6-17(11-24(34)35)21-13-22-23(8-14(21)2)32-16(4)33-25(22)31-15(3)18-9-19(26(27,28)29)12-20(30)10-18/h6-13,15H,5,30H2,1-4H3,(H,31,32,33)/t15-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one?
4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one has a molecular weight of 481.52 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-ethylpyridin-2-one is sourced from PubChem (CID 155555853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).