6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate

C20H21ClF2N4O4 — CID 175428858

IUPAC6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.Cn1cnc2ccc(Oc3c(F)ccc(N)c3Cl)c(F)c2c1=O
InChIInChI=1S/C15H10ClF2N3O2.C5H11NO2/c1-21-6-20-9-4-5-10(13(18)11(9)15(21)22)23-14-7(17)2-3-8(19)12(14)16;1-5(2,3)8-4(6)7/h2-6H,19H2,1H3;1-3H3,(H2,6,7)
InChIKeyBSINPZHKDQGGOA-UHFFFAOYSA-N
MW454.86 g/mol
LogP4.12
Rot. Bonds2

About 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate

6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate (PubChem CID 175428858) has the molecular formula C20H21ClF2N4O4 and a molecular weight of 454.86 g/mol. Its IUPAC name is 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate.

Molecular Properties

Compound Name6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate
PubChem CID175428858
Molecular FormulaC20H21ClF2N4O4
Molecular Weight454.86 g/mol
Exact Mass454.12
IUPAC Name6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.Cn1cnc2ccc(Oc3c(F)ccc(N)c3Cl)c(F)c2c1=O
InChIInChI=1S/C15H10ClF2N3O2.C5H11NO2/c1-21-6-20-9-4-5-10(13(18)11(9)15(21)22)23-14-7(17)2-3-8(19)12(14)16;1-5(2,3)8-4(6)7/h2-6H,19H2,1H3;1-3H3,(H2,6,7)
InChIKeyBSINPZHKDQGGOA-UHFFFAOYSA-N
XLogP4.12
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate?
The IUPAC name of 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate (CID 175428858) is 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate.
What is the SMILES notation for 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate?
The canonical SMILES for 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate is CC(C)(C)OC(N)=O.Cn1cnc2ccc(Oc3c(F)ccc(N)c3Cl)c(F)c2c1=O.
What is the InChIKey of 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate?
The InChIKey is BSINPZHKDQGGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2N3O2.C5H11NO2/c1-21-6-20-9-4-5-10(13(18)11(9)15(21)22)23-14-7(17)2-3-8(19)12(14)16;1-5(2,3)8-4(6)7/h2-6H,19H2,1H3;1-3H3,(H2,6,7).
What are the key properties of 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate?
6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate has a molecular weight of 454.86 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2-chloro-6-fluorophenoxy)-5-fluoro-3-methylquinazolin-4-one;tert-butyl carbamate is sourced from PubChem (CID 175428858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).