2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C24H14F6N7+ — CID 162580354

IUPAC2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(Cn3c#[n+]cc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C24H14F6N7/c25-23(26,27)17-2-1-7-32-21(17)14-3-5-16-18(10-14)35-20(12-37-9-8-31-13-37)36-22(16)34-15-4-6-19(33-11-15)24(28,29)30/h1-11H,12H2,(H,34,35,36)/q+1
InChIKeyMTUDXRWQWIGZNV-UHFFFAOYSA-N
MW514.41 g/mol
LogP5.12
Rot. Bonds5

About 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 162580354) has the molecular formula C24H14F6N7+ and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID162580354
Molecular FormulaC24H14F6N7+
Molecular Weight514.41 g/mol
Exact Mass514.12
IUPAC Name2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(Cn3c#[n+]cc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C24H14F6N7/c25-23(26,27)17-2-1-7-32-21(17)14-3-5-16-18(10-14)35-20(12-37-9-8-31-13-37)36-22(16)34-15-4-6-19(33-11-15)24(28,29)30/h1-11H,12H2,(H,34,35,36)/q+1
InChIKeyMTUDXRWQWIGZNV-UHFFFAOYSA-N
XLogP5.12
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 162580354) is 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is FC(F)(F)c1ccc(Nc2nc(Cn3c#[n+]cc3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1.
What is the InChIKey of 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is MTUDXRWQWIGZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6N7/c25-23(26,27)17-2-1-7-32-21(17)14-3-5-16-18(10-14)35-20(12-37-9-8-31-13-37)36-22(16)34-15-4-6-19(33-11-15)24(28,29)30/h1-11H,12H2,(H,34,35,36)/q+1.
What are the key properties of 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 514.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-didehydroimidazol-3-ium-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 162580354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).