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

C22H21Cl2FN4O3 — CID 166538617

IUPACtert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3c2)C1
InChIInChI=1S/C22H21Cl2FN4O3/c1-21(2,3)32-20(30)29-9-22(31,10-29)12-4-6-15-13(8-12)19(27-11-26-15)28-16-7-5-14(23)17(24)18(16)25/h4-8,11,31H,9-10H2,1-3H3,(H,26,27,28)
InChIKeyBVHVBDQFTOILHR-UHFFFAOYSA-N
MW479.34 g/mol
LogP5.26
Rot. Bonds3

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

tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 166538617) has the molecular formula C22H21Cl2FN4O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate
PubChem CID166538617
Molecular FormulaC22H21Cl2FN4O3
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC Nametert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3c2)C1
InChIInChI=1S/C22H21Cl2FN4O3/c1-21(2,3)32-20(30)29-9-22(31,10-29)12-4-6-15-13(8-12)19(27-11-26-15)28-16-7-5-14(23)17(24)18(16)25/h4-8,11,31H,9-10H2,1-3H3,(H,26,27,28)
InChIKeyBVHVBDQFTOILHR-UHFFFAOYSA-N
XLogP5.26
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate
CID 166540162
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
CID 166540122
tert-butyl 3-[4-(3-chloro-2,4-difluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]azetidine-1-carboxylate
CID 166539099
N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine
CID 166539742
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-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
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-methoxyquinazolin-6-yl)-3-methylazetidine-1-carboxylate
CID 166539273
[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
CID 167487783
tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
CID 69047412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate (CID 166538617) is tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(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]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is BVHVBDQFTOILHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3/c1-21(2,3)32-20(30)29-9-22(31,10-29)12-4-6-15-13(8-12)19(27-11-26-15)28-16-7-5-14(23)17(24)18(16)25/h4-8,11,31H,9-10H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 479.34 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 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]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 166538617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).