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

C49H46ClF6N9O2 — CID 160563028

IUPAC6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3cccc(OCCCCC(F)(F)F)c3)cc12.CNc1nc(-c2cccnc2)nc2ccc(-c3cccc(OCCCl)c3)cc12.NCC(F)(F)F
InChIInChI=1S/C25H23F3N4O.C22H19ClN4O.C2H4F3N/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;1-24-22-19-13-16(15-4-2-6-18(12-15)28-11-9-23)7-8-20(19)26-21(27-22)17-5-3-10-25-14-17;3-2(4,5)1-6/h4-10,12,14-16H,2-3,11,13H2,1H3,(H,29,31,32);2-8,10,12-14H,9,11H2,1H3,(H,24,26,27);1,6H2
InChIKeyQZOKLYZEZPUILD-UHFFFAOYSA-N
MW942.41 g/mol
LogP12.04
Rot. Bonds14

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

6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine (PubChem CID 160563028) has the molecular formula C49H46ClF6N9O2 and a molecular weight of 942.41 g/mol. Its IUPAC name is 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine
PubChem CID160563028
Molecular FormulaC49H46ClF6N9O2
Molecular Weight942.41 g/mol
Exact Mass941.34
IUPAC Name6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3cccc(OCCCCC(F)(F)F)c3)cc12.CNc1nc(-c2cccnc2)nc2ccc(-c3cccc(OCCCl)c3)cc12.NCC(F)(F)F
InChIInChI=1S/C25H23F3N4O.C22H19ClN4O.C2H4F3N/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;1-24-22-19-13-16(15-4-2-6-18(12-15)28-11-9-23)7-8-20(19)26-21(27-22)17-5-3-10-25-14-17;3-2(4,5)1-6/h4-10,12,14-16H,2-3,11,13H2,1H3,(H,29,31,32);2-8,10,12-14H,9,11H2,1H3,(H,24,26,27);1,6H2
InChIKeyQZOKLYZEZPUILD-UHFFFAOYSA-N
XLogP12.04
TPSA145.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.41
LogP ≤ 512.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine?
The IUPAC name of 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine (CID 160563028) is 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine.
What is the SMILES notation for 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine?
The canonical SMILES for 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine is CNc1nc(-c2cccnc2)nc2ccc(-c3cccc(OCCCCC(F)(F)F)c3)cc12.CNc1nc(-c2cccnc2)nc2ccc(-c3cccc(OCCCl)c3)cc12.NCC(F)(F)F.
What is the InChIKey of 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine?
The InChIKey is QZOKLYZEZPUILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O.C22H19ClN4O.C2H4F3N/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;1-24-22-19-13-16(15-4-2-6-18(12-15)28-11-9-23)7-8-20(19)26-21(27-22)17-5-3-10-25-14-17;3-2(4,5)1-6/h4-10,12,14-16H,2-3,11,13H2,1H3,(H,29,31,32);2-8,10,12-14H,9,11H2,1H3,(H,24,26,27);1,6H2.
What are the key properties of 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine?
6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine has a molecular weight of 942.41 g/mol, XLogP of 12.04, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-chloroethoxy)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;N-methyl-2-pyridin-3-yl-6-[3-(5,5,5-trifluoropentoxy)phenyl]quinazolin-4-amine;2,2,2-trifluoroethanamine is sourced from PubChem (CID 160563028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).