N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine

C25H23F3N4O — CID 146736740

IUPACN-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3cccc(OCCCCC(F)(F)F)c3)cc12
InChIInChI=1S/C25H23F3N4O/c1-29-24-21-15-18(9-10-22(21)31-23(32-24)19-7-5-12-30-16-19)17-6-4-8-20(14-17)33-13-3-2-11-25(26,27)28/h4-10,12,14-16H,2-3,11,13H2,1H3,(H,29,31,32)
InChIKeyRJHQSXIPOZQPFM-UHFFFAOYSA-N
MW452.48 g/mol
LogP6.51
Rot. Bonds8

About N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine

N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine (PubChem CID 146736740) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine
PubChem CID146736740
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC NameN-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3cccc(OCCCCC(F)(F)F)c3)cc12
InChIInChI=1S/C25H23F3N4O/c1-29-24-21-15-18(9-10-22(21)31-23(32-24)19-7-5-12-30-16-19)17-6-4-8-20(14-17)33-13-3-2-11-25(26,27)28/h4-10,12,14-16H,2-3,11,13H2,1H3,(H,29,31,32)
InChIKeyRJHQSXIPOZQPFM-UHFFFAOYSA-N
XLogP6.51
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 56.51
H-Bond Donors ≤ 51
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 N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine?
The IUPAC name of N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine (CID 146736740) is N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine?
The canonical SMILES for N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine is CNc1nc(-c2cccnc2)nc2ccc(-c3cccc(OCCCCC(F)(F)F)c3)cc12.
What is the InChIKey of N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine?
The InChIKey is RJHQSXIPOZQPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-29-24-21-15-18(9-10-22(21)31-23(32-24)19-7-5-12-30-16-19)17-6-4-8-20(14-17)33-13-3-2-11-25(26,27)28/h4-10,12,14-16H,2-3,11,13H2,1H3,(H,29,31,32).
What are the key properties of N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine?
N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine has a molecular weight of 452.48 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 146736740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).