6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid

C16H18F3N3O3 — CID 21003748

IUPAC6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid
SMILESCOc1ccc2c(NCCCCCC(=O)O)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C16H18F3N3O3/c1-25-10-6-7-11-12(9-10)21-15(16(17,18)19)22-14(11)20-8-4-2-3-5-13(23)24/h6-7,9H,2-5,8H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyLVRGJULFIUXYSB-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.71
Rot. Bonds8

About 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid

6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid (PubChem CID 21003748) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid
PubChem CID21003748
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid
SMILESCOc1ccc2c(NCCCCCC(=O)O)nc(C(F)(F)F)nc2c1
InChIInChI=1S/C16H18F3N3O3/c1-25-10-6-7-11-12(9-10)21-15(16(17,18)19)22-14(11)20-8-4-2-3-5-13(23)24/h6-7,9H,2-5,8H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyLVRGJULFIUXYSB-UHFFFAOYSA-N
XLogP3.71
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid?
The IUPAC name of 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid (CID 21003748) is 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid is COc1ccc2c(NCCCCCC(=O)O)nc(C(F)(F)F)nc2c1.
What is the InChIKey of 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid?
The InChIKey is LVRGJULFIUXYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-25-10-6-7-11-12(9-10)21-15(16(17,18)19)22-14(11)20-8-4-2-3-5-13(23)24/h6-7,9H,2-5,8H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid?
6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid has a molecular weight of 357.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 21003748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).