6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine

C23H18ClF3N4 — CID 56688447

IUPAC6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(CNc2nc(CCc3ccccc3)nc3ccc(Cl)cc23)cn1
InChIInChI=1S/C23H18ClF3N4/c24-17-8-9-19-18(12-17)22(29-14-16-6-10-20(28-13-16)23(25,26)27)31-21(30-19)11-7-15-4-2-1-3-5-15/h1-6,8-10,12-13H,7,11,14H2,(H,29,30,31)
InChIKeyGDPQULPROVSMAR-UHFFFAOYSA-N
MW442.87 g/mol
LogP6.09
Rot. Bonds6

About 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine

6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine (PubChem CID 56688447) has the molecular formula C23H18ClF3N4 and a molecular weight of 442.87 g/mol. Its IUPAC name is 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine
PubChem CID56688447
Molecular FormulaC23H18ClF3N4
Molecular Weight442.87 g/mol
Exact Mass442.12
IUPAC Name6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(CNc2nc(CCc3ccccc3)nc3ccc(Cl)cc23)cn1
InChIInChI=1S/C23H18ClF3N4/c24-17-8-9-19-18(12-17)22(29-14-16-6-10-20(28-13-16)23(25,26)27)31-21(30-19)11-7-15-4-2-1-3-5-15/h1-6,8-10,12-13H,7,11,14H2,(H,29,30,31)
InChIKeyGDPQULPROVSMAR-UHFFFAOYSA-N
XLogP6.09
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.87
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine?
The IUPAC name of 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine (CID 56688447) is 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine?
The canonical SMILES for 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine is FC(F)(F)c1ccc(CNc2nc(CCc3ccccc3)nc3ccc(Cl)cc23)cn1.
What is the InChIKey of 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine?
The InChIKey is GDPQULPROVSMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4/c24-17-8-9-19-18(12-17)22(29-14-16-6-10-20(28-13-16)23(25,26)27)31-21(30-19)11-7-15-4-2-1-3-5-15/h1-6,8-10,12-13H,7,11,14H2,(H,29,30,31).
What are the key properties of 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine?
6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine has a molecular weight of 442.87 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-phenylethyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 56688447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).