ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane

C28H37F2N5 — CID 156800213

IUPACethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane
SMILESCC.CCC1(C)CC1.[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C)cccc32)c2c(F)c(F)ccc21
InChIInChI=1S/C20H19F2N5.C6H12.C2H6/c1-11-5-3-7-15-13(11)6-4-10-26(15)19-17-16(9-8-14(21)18(17)22)27(12(2)23)20(24)25-19;1-3-6(2)4-5-6;1-2/h3,5,7-9,23-24H,4,6,10H2,1-2H3;3-5H2,1-2H3;1-2H3/b23-12+,24-20+;;
InChIKeyPFSWCAPDZASBBU-RUFSHJHKSA-N
MW481.64 g/mol
LogP7.25
Rot. Bonds2

About ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane

ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane (PubChem CID 156800213) has the molecular formula C28H37F2N5 and a molecular weight of 481.64 g/mol. Its IUPAC name is ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane.

Molecular Properties

Compound Nameethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane
PubChem CID156800213
Molecular FormulaC28H37F2N5
Molecular Weight481.64 g/mol
Exact Mass481.30
IUPAC Nameethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane
SMILESCC.CCC1(C)CC1.[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C)cccc32)c2c(F)c(F)ccc21
InChIInChI=1S/C20H19F2N5.C6H12.C2H6/c1-11-5-3-7-15-13(11)6-4-10-26(15)19-17-16(9-8-14(21)18(17)22)27(12(2)23)20(24)25-19;1-3-6(2)4-5-6;1-2/h3,5,7-9,23-24H,4,6,10H2,1-2H3;3-5H2,1-2H3;1-2H3/b23-12+,24-20+;;
InChIKeyPFSWCAPDZASBBU-RUFSHJHKSA-N
XLogP7.25
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane?
The IUPAC name of ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane (CID 156800213) is ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane.
What is the SMILES notation for ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane?
The canonical SMILES for ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane is CC.CCC1(C)CC1.[H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C)cccc32)c2c(F)c(F)ccc21.
What is the InChIKey of ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane?
The InChIKey is PFSWCAPDZASBBU-RUFSHJHKSA-N. The full InChI is InChI=1S/C20H19F2N5.C6H12.C2H6/c1-11-5-3-7-15-13(11)6-4-10-26(15)19-17-16(9-8-14(21)18(17)22)27(12(2)23)20(24)25-19;1-3-6(2)4-5-6;1-2/h3,5,7-9,23-24H,4,6,10H2,1-2H3;3-5H2,1-2H3;1-2H3/b23-12+,24-20+;;.
What are the key properties of ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane?
ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane has a molecular weight of 481.64 g/mol, XLogP of 7.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethanimidoyl-5,6-difluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine;1-ethyl-1-methylcyclopropane is sourced from PubChem (CID 156800213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).