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

C19H15Cl2FN4O2 — CID 166540122

IUPAC[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2c1)N1CCCC1
InChIInChI=1S/C19H15Cl2FN4O2/c20-13-4-6-15(17(22)16(13)21)25-18-12-9-11(3-5-14(12)23-10-24-18)28-19(27)26-7-1-2-8-26/h3-6,9-10H,1-2,7-8H2,(H,23,24,25)
InChIKeyRCWNYTKXPWQCNC-UHFFFAOYSA-N
MW421.26 g/mol
LogP5.41
Rot. Bonds3

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

[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate (PubChem CID 166540122) has the molecular formula C19H15Cl2FN4O2 and a molecular weight of 421.26 g/mol. Its IUPAC name is [4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
PubChem CID166540122
Molecular FormulaC19H15Cl2FN4O2
Molecular Weight421.26 g/mol
Exact Mass420.06
IUPAC Name[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2c1)N1CCCC1
InChIInChI=1S/C19H15Cl2FN4O2/c20-13-4-6-15(17(22)16(13)21)25-18-12-9-11(3-5-14(12)23-10-24-18)28-19(27)26-7-1-2-8-26/h3-6,9-10H,1-2,7-8H2,(H,23,24,25)
InChIKeyRCWNYTKXPWQCNC-UHFFFAOYSA-N
XLogP5.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.26
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-ethynyl-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
CID 166539433
[4-(3-chloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl] pyrrolidine-1-carboxylate
CID 166539807
tert-butyl 3-[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl]imidazolidine-1-carboxylate
CID 166540162
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)-6-iodoquinazolin-7-yl] acetate
CID 167487783
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate
CID 171852899
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167487871
[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 86604092
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 (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)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate (CID 166540122) is [4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate is O=C(Oc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2c1)N1CCCC1.
What is the InChIKey of [4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate?
The InChIKey is RCWNYTKXPWQCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O2/c20-13-4-6-15(17(22)16(13)21)25-18-12-9-11(3-5-14(12)23-10-24-18)28-19(27)26-7-1-2-8-26/h3-6,9-10H,1-2,7-8H2,(H,23,24,25).
What are the key properties of [4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate?
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate has a molecular weight of 421.26 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 166540122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).