2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C26H23F6N5 — CID 22030158

IUPAC2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCN(CC)Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C26H23F6N5/c1-3-37(4-2)15-22-35-21-14-16(23-20(26(30,31)32)6-5-13-33-23)7-12-19(21)24(36-22)34-18-10-8-17(9-11-18)25(27,28)29/h5-14H,3-4,15H2,1-2H3,(H,34,35,36)
InChIKeyDSJMWSZZVBLHLI-UHFFFAOYSA-N
MW519.49 g/mol
LogP7.31
Rot. Bonds7

About 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030158) has the molecular formula C26H23F6N5 and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030158
Molecular FormulaC26H23F6N5
Molecular Weight519.49 g/mol
Exact Mass519.19
IUPAC Name2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCN(CC)Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C26H23F6N5/c1-3-37(4-2)15-22-35-21-14-16(23-20(26(30,31)32)6-5-13-33-23)7-12-19(21)24(36-22)34-18-10-8-17(9-11-18)25(27,28)29/h5-14H,3-4,15H2,1-2H3,(H,34,35,36)
InChIKeyDSJMWSZZVBLHLI-UHFFFAOYSA-N
XLogP7.31
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030158) is 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCN(CC)Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is DSJMWSZZVBLHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5/c1-3-37(4-2)15-22-35-21-14-16(23-20(26(30,31)32)6-5-13-33-23)7-12-19(21)24(36-22)34-18-10-8-17(9-11-18)25(27,28)29/h5-14H,3-4,15H2,1-2H3,(H,34,35,36).
What are the key properties of 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 519.49 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).