N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine

C22H23ClF2N4 — CID 69149885

IUPACN'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nc(C=Cc2ccc(Cl)cc2)nc2cc(F)c(F)cc12
InChIInChI=1S/C22H23ClF2N4/c23-16-8-5-15(6-9-16)7-10-21-28-20-14-19(25)18(24)13-17(20)22(29-21)27-12-4-2-1-3-11-26/h5-10,13-14H,1-4,11-12,26H2,(H,27,28,29)
InChIKeyYDEHCDKAJXQFEB-UHFFFAOYSA-N
MW416.90 g/mol
LogP5.66
Rot. Bonds9

About N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine

N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine (PubChem CID 69149885) has the molecular formula C22H23ClF2N4 and a molecular weight of 416.90 g/mol. Its IUPAC name is N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine
PubChem CID69149885
Molecular FormulaC22H23ClF2N4
Molecular Weight416.90 g/mol
Exact Mass416.16
IUPAC NameN'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nc(C=Cc2ccc(Cl)cc2)nc2cc(F)c(F)cc12
InChIInChI=1S/C22H23ClF2N4/c23-16-8-5-15(6-9-16)7-10-21-28-20-14-19(25)18(24)13-17(20)22(29-21)27-12-4-2-1-3-11-26/h5-10,13-14H,1-4,11-12,26H2,(H,27,28,29)
InChIKeyYDEHCDKAJXQFEB-UHFFFAOYSA-N
XLogP5.66
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.90
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine?
The IUPAC name of N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine (CID 69149885) is N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine is NCCCCCCNc1nc(C=Cc2ccc(Cl)cc2)nc2cc(F)c(F)cc12.
What is the InChIKey of N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine?
The InChIKey is YDEHCDKAJXQFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4/c23-16-8-5-15(6-9-16)7-10-21-28-20-14-19(25)18(24)13-17(20)22(29-21)27-12-4-2-1-3-11-26/h5-10,13-14H,1-4,11-12,26H2,(H,27,28,29).
What are the key properties of N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine?
N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine has a molecular weight of 416.90 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine is sourced from PubChem (CID 69149885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).