2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C23H17F6N5O — CID 23537081

IUPAC2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCCOCc1nc(Nc2ccc(C(F)(F)F)nc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H17F6N5O/c1-2-35-12-19-33-17-10-13(20-16(22(24,25)26)4-3-9-30-20)5-7-15(17)21(34-19)32-14-6-8-18(31-11-14)23(27,28)29/h3-11H,2,12H2,1H3,(H,32,33,34)
InChIKeyGQONVTIJYRFFPQ-UHFFFAOYSA-N
MW493.41 g/mol
LogP6.40
Rot. Bonds6

About 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 23537081) has the molecular formula C23H17F6N5O and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID23537081
Molecular FormulaC23H17F6N5O
Molecular Weight493.41 g/mol
Exact Mass493.13
IUPAC Name2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCCOCc1nc(Nc2ccc(C(F)(F)F)nc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H17F6N5O/c1-2-35-12-19-33-17-10-13(20-16(22(24,25)26)4-3-9-30-20)5-7-15(17)21(34-19)32-14-6-8-18(31-11-14)23(27,28)29/h3-11H,2,12H2,1H3,(H,32,33,34)
InChIKeyGQONVTIJYRFFPQ-UHFFFAOYSA-N
XLogP6.40
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 23537081) is 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is CCOCc1nc(Nc2ccc(C(F)(F)F)nc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is GQONVTIJYRFFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N5O/c1-2-35-12-19-33-17-10-13(20-16(22(24,25)26)4-3-9-30-20)5-7-15(17)21(34-19)32-14-6-8-18(31-11-14)23(27,28)29/h3-11H,2,12H2,1H3,(H,32,33,34).
What are the key properties of 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 493.41 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 23537081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).