tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate

C22H22Cl2FN5O2 — CID 166540162

IUPACtert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3c2)C1
InChIInChI=1S/C22H22Cl2FN5O2/c1-22(2,3)32-21(31)30-9-8-29(12-30)13-4-6-16-14(10-13)20(27-11-26-16)28-17-7-5-15(23)18(24)19(17)25/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,27,28)
InChIKeyJUXPJIHWRLBNFG-UHFFFAOYSA-N
MW478.36 g/mol
LogP5.83
Rot. Bonds3

About tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate

tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate (PubChem CID 166540162) has the molecular formula C22H22Cl2FN5O2 and a molecular weight of 478.36 g/mol. Its IUPAC name is tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate
PubChem CID166540162
Molecular FormulaC22H22Cl2FN5O2
Molecular Weight478.36 g/mol
Exact Mass477.11
IUPAC Nametert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3c2)C1
InChIInChI=1S/C22H22Cl2FN5O2/c1-22(2,3)32-21(31)30-9-8-29(12-30)13-4-6-16-14(10-13)20(27-11-26-16)28-17-7-5-15(23)18(24)19(17)25/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,27,28)
InChIKeyJUXPJIHWRLBNFG-UHFFFAOYSA-N
XLogP5.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 166538617
N-(3,4-dichloro-2-fluorophenyl)-6-piperazin-1-ylquinazolin-4-amine
CID 166539801
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
CID 166540122
tert-butyl 4-[7-[2-(azetidin-1-yl)ethoxy]-4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 155266998
tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate
CID 166539099
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
1-[4-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166538883
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate;tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 175832578
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
CID 166538633
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate (CID 166540162) is tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3c2)C1.
What is the InChIKey of tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate?
The InChIKey is JUXPJIHWRLBNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O2/c1-22(2,3)32-21(31)30-9-8-29(12-30)13-4-6-16-14(10-13)20(27-11-26-16)28-17-7-5-15(23)18(24)19(17)25/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate?
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate has a molecular weight of 478.36 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate is sourced from PubChem (CID 166540162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).